SCS-C004138

astrogorgol B

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

424.7 Da

Threshold ≤ 500

ALogP

7.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H44O2

Molecular Weight:

424.6690 Da

SMILES:

C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(C)C

InChIKey:

                        HIHARYSBUQWZCH-DUHDTFQESA-N
                        
                    

InChI:

InChI=1S/C29H44O2/c1-7-22(19(2)3)10-8-21(5)26-14-15-27-25(28(31)16-17-29(26,27)6)13-11-23-18-24(30)12-9-20(23)4/h7,9,12,18-19,21,25-27,30H,8,10-11,13-17H2,1-6H3/b22-7-/t21-,25+,26-,27+,29-/m1/s1

Calculated Properties

ALogP:

7.663 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6897 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004138

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: CMNPD21683

Biological Activity Data

No bioactivity data available for this compound.

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