SCS-C001004

verumbsteroid B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Verrucella umbraculum (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Verrucella Species Verrucella umbraculum

Weizhou Island

DOI: 10.1002/hlca.201300397 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.7 Da

Threshold ≤ 500

ALogP

5.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O3

Molecular Weight:

430.6730 Da

SMILES:

CC(C)C/C=C/[C@@H](C)C[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

InChIKey:

                        ACJSXZBTXZNHLU-KTMWBIQQSA-N
                        
                    

InChI:

InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)15-19-9-10-21-23-22(12-13-26(19,21)4)27(5)14-11-20(29)16-28(27)25(31-28)24(23)30/h6,8,17-25,29-30H,7,9-16H2,1-5H3/b8-6+/t18-,19-,20+,21+,22+,23+,24-,25-,26-,27-,28-/m1/s1

Calculated Properties

ALogP:

5.737 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001004

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

Biological Activity Data

No bioactivity data available for this compound.

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