SCS-C004131

astrogorgol H

Pathway: Terpenoids Superclass: Steroids Class: Vitamin D3 and derivatives

Chemical Structure

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Source Information

Astrogorgia sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Astrogorgiidae Genus Astrogorgia Species NA

Beibu Gulf

DOI: 10.1016/j.bmc.2011.09.028 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.6 Da

Threshold ≤ 500

ALogP

6.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O2

Molecular Weight:

398.6310 Da

SMILES:

Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12

InChIKey:

                        ZXFBTQCKAZQQFA-JHTQUNEQSA-N
                        
                    

InChI:

InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-26,28-29H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,26-,27-/m1/s1

Calculated Properties

ALogP:

6.675 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7037 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004131

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Vitamin D3 and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21689

Biological Activity Data

No bioactivity data available for this compound.

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