SCS-C006319

leptogorgoid A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Leptogorgia sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Gorgoniidae Genus Leptogorgia Species Leptogorgia sp.

Nansha Islands · 134 m · 09°08′2″N, 109°01′7″E

DOI: 10.3390/md18060310 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.6 Da

Threshold ≤ 500

ALogP

5.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O3

Molecular Weight:

414.6300 Da

SMILES:

C[C@H](/C=C/C(O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        NJTMNWOOHOSNEE-CSFARJDDSA-N
                        
                    

InChI:

InChI=1S/C27H42O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h6,11,16-17,20-24,29-30H,7-10,12-15H2,1-5H3/b11-6+/t17-,20+,21-,22+,23+,24?,26+,27-/m1/s1

Calculated Properties

ALogP:

5.459 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006319

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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