SCS-C004966

philinopgenin C

Pathway: Terpenoids Superclass: Triterpenoids Class: Lanostane, Tirucallane and Euphane triterpenoids

Chemical Structure

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Source Information

Colochirus quadrangularis (NA)

Kingdom Metazoa Phylum Echinodermata Class Holothuroidea Order Dendrochirotida Family Cucumariidae Genus Colochirus Species Colochirus quadrangularis

South China Sea

DOI: 10.3390/md204185 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

512.7 Da

Threshold ≤ 500

ALogP

6.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C32H48O5

Molecular Weight:

512.7310 Da

SMILES:

CC(=O)O[C@H]1C[C@@]2(C)C3=C(CC[C@@]24C(=O)O[C@@](C)(CCC=C(C)C)[C@@H]14)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChIKey:

                        OKSAZXHWWSITBZ-PVMQQPOKSA-N
                        
                    

InChI:

InChI=1S/C32H48O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h10,23-26,34H,9,11-18H2,1-8H3/t23-,24-,25-,26+,29+,30-,31-,32+/m0/s1

Calculated Properties

ALogP:

6.680 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004966

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Lanostane, Tirucallane and Euphane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14671

Biological Activity Data

No bioactivity data available for this compound.

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