SCS-C003535

ximaosteroid A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Scleronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Scleronephthya Species NA

Hainan Island

DOI: 10.1016/j.steroids.2009.08.007 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

396.6 Da

Threshold ≤ 500

ALogP

6.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O2

Molecular Weight:

396.6200 Da

SMILES:

CC(C)C/C=C/[C@]1(C)OC[C@]23CC[C@H]4[C@@H](CC[C@H]5CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]31

InChIKey:

                        ORSRTURWDPWBAG-KXHHHXHYSA-N
                        
                    

InChI:

InChI=1S/C27H40O2/c1-18(2)6-5-13-26(4)24-10-9-23-21-8-7-19-16-20(28)11-14-25(19,3)22(21)12-15-27(23,24)17-29-26/h5,11,13-14,18-19,21-24H,6-10,12,15-17H2,1-4H3/b13-5+/t19-,21+,22-,23-,24+,25-,26-,27+/m0/s1

Calculated Properties

ALogP:

6.362 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003535

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19476

Biological Activity Data

No bioactivity data available for this compound.

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