SCS-C002394

gorgonol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

Xuwen

Journal of Tropical Oceanography, 2024, 43(4), 189-197.

Drug-likeness (Lipinski Ro5)

Molecular Weight

426.7 Da

Threshold ≤ 500

ALogP

7.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O

Molecular Weight:

426.7290 Da

SMILES:

CC(C)[C@@H](C)[C@@]1(C)CC1[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C

InChIKey:

                        YRPMZHRSQIFCLR-MIFLUXGSSA-N
                        
                    

InChI:

InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22-,23?,24?,25?,26?,27?,28-,29+,30+/m0/s1

Calculated Properties

ALogP:

7.881 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002394

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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