SCS-C000996

agallochaol M

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

Excoecaria agallocha (mangrove plant)

Original source name: Excoecaria agallocha L.

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Euphorbiaceae Genus Excoecaria Species Excoecaria agallocha

Beibu Gulf

DOI: 10.1016/j.phytochem.2010.08.011 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

506.6 Da

Threshold ≤ 500

ALogP

6.11

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:

C31H38O6

Molecular Weight:

506.6390 Da

SMILES:

C=C(C)[C@@H]1CC[C@@]23C[C@@H](C=C2C[C@@H]3CCC(=O)O)[C@@]1(C)CCC(=O)OCC(=O)/C=C/c1ccc(O)cc1

InChIKey:

                        KSVXXZFMVGQLII-PQNYAAIESA-N
                        
                    

InChI:

InChI=1S/C31H38O6/c1-20(2)27-12-15-31-18-24(17-23(31)16-22(31)7-11-28(34)35)30(27,3)14-13-29(36)37-19-26(33)10-6-21-4-8-25(32)9-5-21/h4-6,8-10,17,22,24,27,32H,1,7,11-16,18-19H2,2-3H3,(H,34,35)/b10-6+/t22-,24+,27-,30+,31-/m0/s1

Calculated Properties

ALogP:

6.108 lipophilicity

TPSA:

100.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5161 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000996

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition_percent	NF-κB, AP-1	> 40.0 %	10.1016/j.phytochem.2010.08.011 Phytochemistry

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