SCS-C005744

chabrosterol

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Litophyton chabrolii (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Litophyton Species Litophyton chabrolii

Xiaoliuqiu Island

DOI: 10.1016/j.tetlet.2008.12.002 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.6 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:

C27H42O2

Molecular Weight:

398.6310 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C)C(C)C

InChIKey:

                        HCAOCWWIFOSXAJ-VNESDUEWSA-N
                        
                    

InChI:

InChI=1S/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3/t18-,20+,22-,23-,24+,26-,27-/m1/s1

Calculated Properties

ALogP:

6.488 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005744

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19480

Biological Activity Data

No bioactivity data available for this compound.

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