SCS-C000793

agallochaol C

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

Chemical Structure

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Source Information

Excoecaria agallocha (mangrove plant)

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

Guangxi coast

DOI: 10.1002/hlca.200690136 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

3.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C20H32O4

Molecular Weight:

N/A

SMILES:

C=C(C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@](O)(CO)C3

InChIKey:

                        JGJYHLOAFWCFID-ICHMTLFLSA-N
                        
                    

InChI:

InChI=1S/C20H32O4/c1-13(2)15-5-9-19-8-4-14(20(24,11-19)12-21)10-16(19)18(15,3)7-6-17(22)23/h14-16,21,24H,1,4-12H2,2-3H3,(H,22,23)/t14-,15+,16-,18+,19+,20+/m0/s1

Calculated Properties

ALogP:

3.373 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000793

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

No bioactivity data available for this compound.

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