SCS-C001000

agallochaol Q

Pathway: Terpenoids Superclass: Diterpenoids Class: Atisane diterpenoids | Secokaurane diterpenoids

Chemical Structure

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Download: SDF SMILES

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

0.0 Da

Threshold ≤ 500

ALogP

5.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C20H30O2

Molecular Weight:

N/A

SMILES:

C=C1C[C@]23CC[C@H]1C[C@H]2[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3

InChIKey:

                        JIAKZIZZTWHJAI-YQXATGRUSA-N
                        
                    

InChI:

InChI=1S/C20H30O2/c1-13(2)16-6-10-20-9-5-15(14(3)12-20)11-17(20)19(16,4)8-7-18(21)22/h15-17H,1,3,5-12H2,2,4H3,(H,21,22)/t15-,16+,17-,19+,20+/m0/s1

Calculated Properties

ALogP:

5.206 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001000

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Atisane diterpenoids Secokaurane diterpenoids

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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