PlantaeDB Logo
Login Sign-up

Dendrodochol C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID bda2b457-e959-4328-8217-7d243658c410
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name (1R,3S,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h2-7,11-17H,8-10H2,1H3/b3-2+,5-4+,7-6+/t11-,12+,13+,14-/m0/s1
InChI Key BYESQVJTEBUKLA-JMZZOGCOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H22O3
Molecular Weight 238.32 g/mol
Exact Mass 238.15689456 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
(1R,3S,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,3-diol
(1R,3S,4S,5R)-5-((1E,3E,5E)-hepta-1,3,5-trienyl)-4-(hydroxymethyl)cyclohexane-1,3-diol
RefChem:131821
CHEMBL3297836
CHEBI:217421

2D Structure

Top
2D Structure of Dendrodochol C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9476 94.76%
Caco-2 - 0.5165 51.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7970 79.70%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9662 96.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9088 90.88%
BSEP inhibitior - 0.8610 86.10%
P-glycoprotein inhibitior - 0.9628 96.28%
P-glycoprotein substrate - 0.8207 82.07%
CYP3A4 substrate - 0.5604 56.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7782 77.82%
CYP3A4 inhibition - 0.8483 84.83%
CYP2C9 inhibition - 0.9136 91.36%
CYP2C19 inhibition - 0.8063 80.63%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.8579 85.79%
CYP2C8 inhibition - 0.9360 93.60%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8928 89.28%
Carcinogenicity (trinary) Non-required 0.7451 74.51%
Eye corrosion - 0.9507 95.07%
Eye irritation - 0.9642 96.42%
Skin irritation - 0.7066 70.66%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6692 66.92%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.6710 67.10%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6337 63.37%
Acute Oral Toxicity (c) III 0.7186 71.86%
Estrogen receptor binding - 0.7868 78.68%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.7103 71.03%
Glucocorticoid receptor binding - 0.4865 48.65%
Aromatase binding - 0.6830 68.30%
PPAR gamma - 0.6859 68.59%
Honey bee toxicity - 0.8676 86.76%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.4136 41.36%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.85% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.25% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 82.53% 97.64%
CHEMBL2581 P07339 Cathepsin D 80.92% 98.95%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 86765087
LOTUS LTS0051128
wikiData Q104949174