SCS-C005105

leptosterol C

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Sinularia leptoclados (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia leptoclados

Dongsha Atoll

DOI: 10.1246/bcsj.20110046 · Bulletin of the Chemical Society of Japan

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.7 Da

Threshold ≤ 500

ALogP

6.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O3

Molecular Weight:

444.7000 Da

SMILES:

CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO

InChIKey:

                        DSTNRNOCVLVAAJ-NBBNOUBBSA-N
                        
                    

InChI:

InChI=1S/C29H48O3/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26(29(25,6)13-14-30)22-8-7-20-15-21(31)11-12-28(20,5)27(22)32/h7,17-19,21-26,30-31H,8-16H2,1-6H3/t18-,19-,21+,22+,23-,24-,25-,26+,28+,29-/m1/s1

Calculated Properties

ALogP:

6.032 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005105

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: CMNPD21698

Biological Activity Data

No bioactivity data available for this compound.

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