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SCS-C005846

ent-labda-8(17),13-diene-15,18-diol

Pathway: Terpenoids Superclass: Diterpenoids Class: Labdane diterpenoids | Norlabdane diterpenoids
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Chemical Structure

Structure of ent-labda-8(17),13-diene-15,18-diol
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
Wenchang
DOI: 10.6023/cjoc202404024  · Chinese Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight
306.5 Da
Threshold ≤ 500
ALogP
4.48
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C20H34O2
Molecular Weight:
306.4900 Da
SMILES:
C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO
InChIKey:
MJHWZTRFACWHTA-MKILETCBSA-N
InChI:
InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19-,20+/m1/s1
Calculated Properties
ALogP:
4.476 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
2 (0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005846
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Labdane diterpenoids Norlabdane diterpenoids
Glycoside:
No
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 NO production in LPS-induced BV-2 microglial cells inhibition of NO production in LPS-induced BV-2 microglial cells) 10.6023/cjoc202404024 Chinese Journal of Organic Chemistry
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Structure enlarged