SCS-C004148

astrogorgol K

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

416.6 Da

Threshold ≤ 500

ALogP

6.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H44O3

Molecular Weight:

416.6460 Da

SMILES:

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

InChIKey:

                        KTYZDHZUHRTLRD-DSKHAUODSA-N
                        
                    

InChI:

InChI=1S/C27H44O3/c1-18(2)7-6-15-27(5,30)25-13-12-23-22(24(29)14-16-26(23,25)4)11-9-20-17-21(28)10-8-19(20)3/h8,10,17-18,22-25,28-30H,6-7,9,11-16H2,1-5H3/t22-,23-,24+,25-,26-,27-/m0/s1

Calculated Properties

ALogP:

6.014 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004148

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: CMNPD21692

Biological Activity Data

No bioactivity data available for this compound.

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