SCS-C005749

gorgost-5-ene-3β,9α,11α-triol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

Structure of gorgost-5-ene-3β,9α,11α-triol

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Eunicea laciniata (NA)

Original source name: Eunicea laciniata|Klyxum flaccidum

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Eunicea Species Eunicea laciniata

Xiaoliuqiu Island

DOI: 10.1039/c4ra13977a · RSC Advances

Klyxum flaccidum (NA)

Original source name: Eunicea laciniata|Klyxum flaccidum

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum flaccidum

Xiaoliuqiu Island

DOI: 10.1039/c4ra13977a · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.7 Da

Threshold ≤ 500

ALogP

5.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O3

Molecular Weight:

458.7270 Da

SMILES:

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

InChIKey:

                        OTTVISRUYFBLEW-ORQXTBIKSA-N
                        
                    

InChI:

InChI=1S/C30H50O3/c1-17(2)19(4)27(5)15-25(27)18(3)22-10-11-23-24-9-8-20-14-21(31)12-13-29(20,7)30(24,33)26(32)16-28(22,23)6/h8,17-19,21-26,31-33H,9-16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1

Calculated Properties

ALogP:

5.966 lipophilicity

TPSA:

60.69 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-C005749

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26954

Biological Activity Data

No bioactivity data available for this compound.

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