SCS-C003146

suberoretisteroid B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Annella reticulata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Annella Species Annella reticulata

Hainan Island

DOI: 10.1002/hlca.200490299 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

488.7 Da

Threshold ≤ 500

ALogP

4.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C29H44O6

Molecular Weight:

488.6650 Da

SMILES:

CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2

InChIKey:

                        PYGYDHKOAZZNKD-HAYBHOPZSA-N
                        
                    

InChI:

InChI=1S/C29H44O6/c1-16(30)33-23-15-29(25(2,3)32)34-22-14-21-19-8-7-17-13-18(31)9-11-26(17,4)20(19)10-12-27(21,5)24(22)28(23,6)35-29/h7,18-24,31-32H,8-15H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26-,27-,28-,29-/m0/s1

Calculated Properties

ALogP:

4.513 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003146

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15432

Biological Activity Data

No bioactivity data available for this compound.

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