SCS-C004146

astrogorgol D

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

412.6 Da

Threshold ≤ 500

ALogP

5.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O3

Molecular Weight:

412.6140 Da

SMILES:

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

InChIKey:

                        XYOWXSZBIWALDZ-QXWGKTGBSA-N
                        
                    

InChI:

InChI=1S/C27H40O3/c1-17(2)7-6-8-19(4)26-25(30)16-23-22(24(29)13-14-27(23,26)5)12-10-20-15-21(28)11-9-18(20)3/h6,8-9,11,15,17,19,22-23,25-26,28,30H,7,10,12-14,16H2,1-5H3/b8-6+/t19-,22+,23+,25+,26+,27+/m1/s1

Calculated Properties

ALogP:

5.854 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004146

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: CMNPD21685

Biological Activity Data

No bioactivity data available for this compound.

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