SCS-C005493

topsensterol D

Pathway: Terpenoids Superclass: Triterpenoids Class: Fernane and Arborinane triterpenoids

Chemical Structure

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Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

South China Sea

DOI: 10.1007/s10600-018-2328-9 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.8 Da

Threshold ≤ 500

ALogP

5.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H52O4

Molecular Weight:

488.7530 Da

SMILES:

CC(C)C1(CC[C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5[C@@H](O)[C@H](O)[C@@H](O)C[C@]5(C)C4=CC[C@]23C)CC1C

InChIKey:

                        GDBLYJYNIVWOMR-ALGPKGRHSA-N
                        
                    

InChI:

InChI=1S/C31H52O4/c1-17(2)31(15-19(31)4)13-8-18(3)20-9-11-30(7)22-14-23(32)25-27(35)26(34)24(33)16-28(25,5)21(22)10-12-29(20,30)6/h10,17-20,22-27,32-35H,8-9,11-16H2,1-7H3/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31?/m1/s1

Calculated Properties

ALogP:

5.327 lipophilicity

TPSA:

80.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9355 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005493

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Fernane and Arborinane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31253

Biological Activity Data

No bioactivity data available for this compound.

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