5,5-Bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-ol

Details

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Internal ID 1b2dd881-82cf-441b-906c-94752f0ac123
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name 5,5-bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-ol
SMILES (Canonical) CC12CC(CC(C1CCC34C2CC5C(C3)C5(C4)C)(CO)CO)O
SMILES (Isomeric) CC12CC(CC(C1CCC34C2CC5C(C3)C5(C4)C)(CO)CO)O
InChI InChI=1S/C20H32O3/c1-17-6-12(23)7-20(10-21,11-22)15(17)3-4-19-8-14-13(5-16(17)19)18(14,2)9-19/h12-16,21-23H,3-11H2,1-2H3
InChI Key CUMUGEMLYYDSSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O3
Molecular Weight 320.50 g/mol
Exact Mass 320.23514488 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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ACon1_000301
NCGC00180696-01

2D Structure

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2D Structure of 5,5-Bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 + 0.5285 52.85%
Blood Brain Barrier + 0.6957 69.57%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.6739 67.39%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7710 77.10%
BSEP inhibitior - 0.7105 71.05%
P-glycoprotein inhibitior - 0.9055 90.55%
P-glycoprotein substrate - 0.7812 78.12%
CYP3A4 substrate + 0.6277 62.77%
CYP2C9 substrate - 0.6198 61.98%
CYP2D6 substrate - 0.6953 69.53%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.5545 55.45%
CYP2C19 inhibition - 0.6837 68.37%
CYP2D6 inhibition - 0.9219 92.19%
CYP1A2 inhibition - 0.7172 71.72%
CYP2C8 inhibition - 0.7052 70.52%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6683 66.83%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.8487 84.87%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5910 59.10%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6202 62.02%
skin sensitisation - 0.8367 83.67%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7214 72.14%
Acute Oral Toxicity (c) III 0.6508 65.08%
Estrogen receptor binding + 0.6718 67.18%
Androgen receptor binding + 0.6329 63.29%
Thyroid receptor binding + 0.6023 60.23%
Glucocorticoid receptor binding + 0.7304 73.04%
Aromatase binding + 0.6938 69.38%
PPAR gamma - 0.7169 71.69%
Honey bee toxicity - 0.8426 84.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7761 77.61%

Targets

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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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.04% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.37% 95.93%
CHEMBL204 P00734 Thrombin 89.94% 96.01%
CHEMBL259 P32245 Melanocortin receptor 4 88.86% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.70% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.36% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 87.15% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.96% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.14% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.00% 91.11%
CHEMBL1871 P10275 Androgen Receptor 84.97% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.98% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.00% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 81.74% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.41% 96.61%

Plants that contains it

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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.
Coriaria japonica
Coriaria ruscifolia
Picrodendron baccatum
Psiadia punctulata

Cross-Links

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PubChem 23844025
LOTUS LTS0042681
wikiData Q105114936