SCS-C003940

galaxaurol B

Pathway: Terpenoids Superclass: Triterpenoids Class: Cycloartane triterpenoids

Chemical Structure

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Source Information

Galaxaura sp. (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Nemaliales Family Galaxauraceae Genus Galaxaura Species NA

Xisha Islands

DOI: 10.1080/10286020310001617138 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

500.8 Da

Threshold ≤ 500

ALogP

6.95

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:

C32H52O4

Molecular Weight:

500.7640 Da

SMILES:

COC(=O)[C@]1(C)[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OC)CC[C@@]2(C)[C@@H]4CC[C@@H]13

InChIKey:

                        DBCZAVQBUAHILH-LIZJYKNISA-N
                        
                    

InChI:

InChI=1S/C32H52O4/c1-21(10-9-15-27(2,3)36-8)22-13-16-29(5)23-11-12-24-30(6,26(34)35-7)25(33)14-17-31(24)20-32(23,31)19-18-28(22,29)4/h9,15,21-25,33H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1

Calculated Properties

ALogP:

6.947 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9062 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003940

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Cycloartane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14943

Biological Activity Data

No bioactivity data available for this compound.

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