SCS-C004294

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

416.6 Da

Threshold ≤ 500

ALogP

5.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H44O3

Molecular Weight:

416.6460 Da

SMILES:

CC(C)C/C=C/[C@@H](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:

                        HABFMUPGXCLVOW-KCVZFXHASA-N
                        
                    

InChI:

InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h6,8,16-24,28-29H,7,9-15H2,1-5H3/b8-6+/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1

Calculated Properties

ALogP:

5.347 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9259 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004294

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: CMNPD25550

Biological Activity Data

No bioactivity data available for this compound.

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