SCS-C002195

(24S)-Stigmasta-5-en-3β-ol

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane steroids

Chemical Structure

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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

Echinogorgia sassapo (gorgonian)

Original source name: Echinogorgia sassapo reticulata

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Echinogorgia Species Echinogorgia sassapo

Weizhou Island

2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.7 Da

Threshold ≤ 500

ALogP

8.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H50O

Molecular Weight:

414.7180 Da

SMILES:

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

InChIKey:

                        KZJWDPNRJALLNS-NVJNTJKYSA-N
                        
                    

InChI:

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24?,25?,26?,27?,28+,29-/m1/s1

Calculated Properties

ALogP:

8.025 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9310 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002195

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane 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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