SCS-C000804

excogallochaol C

Pathway: Terpenoids Superclass: 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: 10.1016/j.phytochem.2007.05.024 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

3.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4890 Da

SMILES:

C=C(C)[C@@H](O)CC[C@]1(C)C[C@H]2C1CC[C@]1(C)C[C@@]2(O)CC[C@H]1O

InChIKey:

                        ZAAFDYBTFOHBOD-ZYJUFQHISA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-13(2)16(21)6-9-18(3)11-15-14(18)5-8-19(4)12-20(15,23)10-7-17(19)22/h14-17,21-23H,1,5-12H2,2-4H3/t14?,15-,16-,17+,18+,19+,20-/m0/s1

Calculated Properties

ALogP:

3.422 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000804

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

No bioactivity data available for this compound.

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