SCS-C004427

acanthovagasteroid B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Acanthogorgia vegae (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Acanthogorgiidae Genus Acanthogorgia Species Acanthogorgia vegae

South China Sea

DOI: 10.1021/np049859a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

400.6 Da

Threshold ≤ 500

ALogP

6.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H44O2

Molecular Weight:

400.6470 Da

SMILES:

CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C

InChIKey:

                        VYTVWDKLFRPKCF-FTLVODPJSA-N
                        
                    

InChI:

InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h6,8,19,21-25,28-29H,5,7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1

Calculated Properties

ALogP:

6.281 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8519 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004427

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: CMNPD14529

Biological Activity Data

No bioactivity data available for this compound.

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