SCS-C003986

galaxaurol C

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

468.7 Da

Threshold ≤ 500

ALogP

7.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H48O3

Molecular Weight:

468.7220 Da

SMILES:

C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

InChIKey:

                        YHHXIPJQTCOGPB-CDXNRNQCSA-N
                        
                    

InChI:

InChI=1S/C31H48O3/c1-20(2)9-8-10-21(3)22-13-15-28(5)23-11-12-24-29(6,26(33)34-7)25(32)14-16-30(24)19-31(23,30)18-17-27(22,28)4/h8-9,21-25,32H,1,10-19H2,2-7H3/b9-8+/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

Calculated Properties

ALogP:

7.098 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8387 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003986

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: CMNPD14944

Biological Activity Data

No bioactivity data available for this compound.

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