Diterpenoids

Agatholal

扭叶松醛

PHY-NP-02921 · Natural product research catalog

Catalog number	PHY-NP-02921
CAS number	3650-31-5
Molecular formula	C₂₀H₃₂O₂
Molecular weight	304.474 g/mol
Chemical class	Diterpenoids
Main reported source	Calocedrus formosana
Purity / assay	Min. 98% Other purity specifications available on inquiry.

Chemical structure

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20 mg	Request quote	To be confirmed	Confirm in quotation
50 mg	Request quote	To be confirmed	Confirm in quotation
100 mg	Request quote	To be confirmed	Confirm in quotation

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Agatholal is listed in the Diterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

IUPAC name	(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILES	C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C=O)C
InChIKey	FSLWKIHHQUNBQK-AKZLODSSSA-N
Subclass / scaffold	Labdane diterpenoids Norlabdane diterpenoids
PubChem CID	15559800

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification

Ring count	2
Aromatic rings	0
Fraction Csp³	0.75
Synthetic accessibility score	4.37
QED score	0.591
Lipinski rule violations	0
NPClassifier pathway	Terpenoids
NPClassifier superclass	Diterpenoids
NPClassifier class	Labdane diterpenoids；Norlabdane diterpenoids
Parent SMILES	C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C=O)[C@H]1CC/C(C)=C/CO
Parent formula	C₂₀H₃₂O₂
Parent molecular weight	304.474
Specified stereocenters	4
Unspecified stereocenters	0

Main reported source	Calocedrus formosana
Reported source families	Cupressaceae; Pinaceae; Apidae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references

LOTUS / Wikidata species	Calocedrus formosana[2]; Cryptomeria japonica[2]; Cupressus sempervirens[1]; Juniperus communis[1]; Pinus ponderosa[1]; Pinus sibirica[1]
All reported source families	Cupressaceae[4]; Pinaceae[2]; Apidae[1]
Genus / family records	Apis[1]
LOTUS species records	6
LOTUS reference records	9
COCONUT occurrence records	Apis; Apis species; Breonia chinensis; Calocedrus formosana; Campylotropis hirtella; Ceropegia dichotoma; Crinum moorei; Crotalaria candicans; Cryptomeria japonica; Cupressus sempervirens; Dendrobium loddigesii; Distephanus angulifolius; Eria japonica; Eucalyptus apodophylla; Eucalyptus globulus subsp. bicostata; Glycosmis macrophylla; Gypsophila perfoliata; Hypericum polyanthemum; Juniperus communis; Juniperus drupacea; Martensia denticulata; Mentha cardiaca; Ononis spinosa; Pentaclethra macrophylla; Periploca sepium; Pinus ponderosa; Pinus sibirica; Plectranthus myrianthus; Pterocaulon virgatum; Rhodiola semenovii
COCONUT organism records	37
COCONUT identifier	CNP0137185.1

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Certificate of analysis (COA)	Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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