SCS-C004140

astrogorgol A

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

382.6 Da

Threshold ≤ 500

ALogP

6.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H38O2

Molecular Weight:

382.5880 Da

SMILES:

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

InChIKey:

                        RRMCPFHCUFBINS-MIXGFGRZSA-N
                        
                    

InChI:

InChI=1S/C26H38O2/c1-17(2)6-7-19(4)23-12-13-24-22(25(28)14-15-26(23,24)5)11-9-20-16-21(27)10-8-18(20)3/h6-8,10,16-17,19,22-24,27H,9,11-15H2,1-5H3/b7-6+/t19-,22+,23-,24+,26-/m1/s1

Calculated Properties

ALogP:

6.493 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6538 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004140

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: CMNPD21682

Biological Activity Data

No bioactivity data available for this compound.

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