SCS-C004099

galaxaurol A

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

484.7 Da

Threshold ≤ 500

ALogP

6.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H48O4

Molecular Weight:

484.7210 Da

SMILES:

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

InChIKey:

                        WCTQNJIEOIIOLD-DBSFMEOISA-N
                        
                    

InChI:

InChI=1S/C31H48O4/c1-19(2)16-21(32)17-20(3)22-10-12-28(5)23-8-9-24-29(6,26(34)35-7)25(33)11-13-30(24)18-31(23,30)15-14-27(22,28)4/h16,20,22-25,33H,8-15,17-18H2,1-7H3/t20-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

Calculated Properties

ALogP:

6.501 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8710 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004099

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: CMNPD14942

Biological Activity Data

No bioactivity data available for this compound.

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