SCS-C004030

galaxaurol D

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

472.8 Da

Threshold ≤ 500

ALogP

6.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H52O3

Molecular Weight:

472.7540 Da

SMILES:

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

InChIKey:

                        QXGIGAARCJGKRI-NCQGZYEDSA-N
                        
                    

InChI:

InChI=1S/C31H52O3/c1-21(9-8-14-26(2,3)34-7)22-12-15-29(6)24-11-10-23-27(4,20-32)25(33)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21-,22-,23+,24+,25+,27+,28-,29+,30-,31+/m1/s1

Calculated Properties

ALogP:

6.766 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9355 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004030

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: CMNPD14945

Biological Activity Data

No bioactivity data available for this compound.

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