PlantaeDB Logo
Login Sign-up

(3E)-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol

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 2d765807-5116-4a7e-9724-37015fe228cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
IUPAC Name (3E)-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-18,21-24H,2,5-6,9-10H2,1,3-4H3/b8-7+/t11-,13?,14?,15?,16?,17?,18+,19?,20+/m1/s1
InChI Key UKLXBKNTSRRSJH-GQRAZEPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H32O4
Molecular Weight 336.50 g/mol
Exact Mass 336.23005950 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3E)-6-[(2R,6R,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9625 96.25%
Caco-2 - 0.6642 66.42%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5962 59.62%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8915 89.15%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8376 83.76%
P-glycoprotein inhibitior - 0.8571 85.71%
P-glycoprotein substrate - 0.5583 55.83%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 0.7853 78.53%
CYP2D6 substrate - 0.7914 79.14%
CYP3A4 inhibition - 0.7401 74.01%
CYP2C9 inhibition - 0.7979 79.79%
CYP2C19 inhibition - 0.8399 83.99%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition + 0.5978 59.78%
CYP inhibitory promiscuity - 0.9363 93.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9764 97.64%
Skin irritation - 0.5364 53.64%
Skin corrosion - 0.9349 93.49%
Ames mutagenesis - 0.7861 78.61%
Human Ether-a-go-go-Related Gene inhibition - 0.4385 43.85%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5118 51.18%
skin sensitisation - 0.7666 76.66%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8120 81.20%
Acute Oral Toxicity (c) III 0.6809 68.09%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.5910 59.10%
Thyroid receptor binding + 0.6618 66.18%
Glucocorticoid receptor binding + 0.8346 83.46%
Aromatase binding + 0.6274 62.74%
PPAR gamma - 0.5980 59.80%
Honey bee toxicity - 0.6484 64.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8782 87.82%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.30% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 95.18% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.53% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.27% 95.58%
CHEMBL2581 P07339 Cathepsin D 93.10% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL233 P35372 Mu opioid receptor 92.88% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.39% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.69% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.56% 96.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.17% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.84% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 87.93% 83.82%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.53% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.12% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.26% 89.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.22% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.96% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.83% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 83.75% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.27% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.95% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.45% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.99% 97.29%
CHEMBL259 P32245 Melanocortin receptor 4 81.84% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.08% 100.00%

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 163189345
LOTUS LTS0275679
wikiData Q105274668