1-Epideacetylbowdensine

PHY-NP-10012 · Natural product research catalog

Catalog number	PHY-NP-10012
CAS number	101219-55-0
Molecular formula	C₁₇H₂₁NO₅
Molecular weight	319.357 g/mol
Chemical class	Alkaloids
Purity / assay	Confirmed in quotation and batch COA

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Product information

1-Epideacetylbowdensine is listed in the Alkaloids 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.

Names & identifiers

IUPAC name	(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
SMILES	COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5
InChIKey	YDHBKYCFICHVSW-LPOXYFBYSA-N
Subclass / scaffold	Tyrosine alkaloids：Amarylidaceae alkaloids Isoquinoline alkaloids
PubChem CID	443673

Computed properties & structure classification

Exact mass (Da)	319.142	Predicted LogP	0.7652
Predicted TPSA (Å²)	71.39	H-bond donors	2
H-bond acceptors	6	Rotatable bonds	1
Ring count	5	Aromatic rings	1
Fraction Csp³	0.647	Synthetic accessibility score	5.03
QED score	0.796	Lipinski rule violations	0
NPClassifier pathway	Alkaloids	NPClassifier superclass	Tyrosine alkaloids
NPClassifier class	Amarylidaceae alkaloids；Isoquinoline alkaloids	Parent SMILES	COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@H](O)[C@@H]3O
Parent formula	C₁₇H₂₁NO₅	Parent molecular weight	319.357
Specified stereocenters	4	Unspecified stereocenters	1

Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.

Reported natural occurrence

Main reported source	Crinum macowanii
LOTUS / Wikidata species	Crinum macowanii[2]；Crinum moorei(穆尔香殊兰)[2]；Brunsvigia radulosa[1]；Crinum asiaticum(文殊兰)[1]
Source families	Amaryllidaceae[4]
LOTUS species records	4
LOTUS reference records	6
COCONUT occurrence records	Angelica hirsutiflora；Anthoceros punctatus；Artemisia juncea；Atriplex parvifolia；Brunsvigia radulosa；Cinchona officinalis；Clausena suffruticosa；Crinum asiaticum；Crinum macowanii；Crinum moorei；Crotalaria crispata；Datura wrightii；Elaeocarpus sphaericus；Eupatorium laevigatum；Haplopappus deserticola；Helichrysum asperum；Hesperocyparis arizonica；Lophopetalum toxicum；Lupinus holosericeus；Murraya paniculata var. omphalocarpa；Searsia leptodictya；Viburnum lantana
COCONUT organism records	22
COCONUT identifier	CNP0160797.1
Source reference DOI(s)	10.1021/NP030206O.S001

Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.

Structure resources

Download structure · SDF ↓Download structure image ↓View PubChem record ↗

Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.

Documents & specifications

Certificate of analysis (COA)	Batch-specific document pending; not available in this preview
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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