SCS-C004231

echrebsteroid C

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane 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 rebekka (gorgonian)

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

Weizhou Island

DOI: 10.1021/np500252q · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

5.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O5

Molecular Weight:

488.7090 Da

SMILES:

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

InChIKey:

                        KTFQTQFVKTUBKY-KPLCCLTCSA-N
                        
                    

InChI:

InChI=1S/C30H48O5/c1-18(20(3)17-35-21(4)31)7-8-19(2)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,6)26(23)12-13-28(24,25)5/h7-8,18-20,22-26,32,34H,9-17H2,1-6H3/b8-7+/t18-,19-,20+,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1

Calculated Properties

ALogP:

5.328 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004231

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: CMNPD25553

Biological Activity Data

No bioactivity data available for this compound.

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