SCS-C002194

Cholesta-5,22-dien-3β-ol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

384.6 Da

Threshold ≤ 500

ALogP

7.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H44O

Molecular Weight:

384.6480 Da

SMILES:

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

InChIKey:

                        UPGTYLFCVNHBTN-GCGMYUKYSA-N
                        
                    

InChI:

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21-,22?,23?,24?,25?,26-,27+/m0/s1

Calculated Properties

ALogP:

7.165 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8519 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002194

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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