SCS-C004133

astrogorgol J

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids | 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

414.7 Da

Threshold ≤ 500

ALogP

7.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O2

Molecular Weight:

414.6740 Da

SMILES:

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

InChIKey:

                        MGNWMLGIVDEXBR-RFQAYPMMSA-N
                        
                    

InChI:

InChI=1S/C28H46O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-19,21,24-27,29-30H,7-8,10,12-16H2,1-6H3/t19-,21-,24+,25-,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

7.145 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004133

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids Vitamin D3 and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21691

Biological Activity Data

No bioactivity data available for this compound.

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