SCS-C003616

reticulatic acid ?

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

Sanya

DOI: 10.1002/cjoc.200591218 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.6 Da

Threshold ≤ 500

ALogP

4.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H38O5

Molecular Weight:

430.5850 Da

SMILES:

CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)/C=C\C(=O)O)[C@@]4(C)CC[C@@H]32)C1

InChIKey:

                        DRPIRORMVVRLHN-GZOAWICPSA-N
                        
                    

InChI:

InChI=1S/C26H38O5/c1-16(27)31-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4,30)14-11-23(28)29/h5,11,14,18-22,30H,6-10,12-13,15H2,1-4H3,(H,28,29)/b14-11-/t18-,19-,20-,21-,22-,24-,25-,26-/m0/s1

Calculated Properties

ALogP:

4.889 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003616

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: CMNPD15437

Biological Activity Data

No bioactivity data available for this compound.

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