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Neoverrucosan-5beta,9beta,18beta-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

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Internal ID baaf35b9-72ca-4388-a7fb-e260cc6148c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h11-17,21-23H,5-10H2,1-4H3/t12-,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChI Key JAYDSYVXWHKZDH-MUOQQGGZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O3
Molecular Weight 322.50 g/mol
Exact Mass 322.25079494 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol
(1R,2R,3S,6S,7S,9S,11R,12S,14S)-12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo(7.5.0.02,6.012,14)tetradecane-7,11-diol
RefChem:165434
CHEBI:199116

2D Structure

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2D Structure of Neoverrucosan-5beta,9beta,18beta-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.5480 54.80%
Blood Brain Barrier + 0.7135 71.35%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.5320 53.20%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.9308 93.08%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7400 74.00%
BSEP inhibitior - 0.8743 87.43%
P-glycoprotein inhibitior - 0.8975 89.75%
P-glycoprotein substrate - 0.7458 74.58%
CYP3A4 substrate + 0.6246 62.46%
CYP2C9 substrate - 0.6248 62.48%
CYP2D6 substrate - 0.6942 69.42%
CYP3A4 inhibition - 0.9034 90.34%
CYP2C9 inhibition - 0.5351 53.51%
CYP2C19 inhibition - 0.8102 81.02%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.7256 72.56%
CYP2C8 inhibition - 0.8511 85.11%
CYP inhibitory promiscuity - 0.8362 83.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7023 70.23%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.5994 59.94%
Skin irritation - 0.6556 65.56%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.7428 74.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5258 52.58%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5735 57.35%
skin sensitisation - 0.7984 79.84%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8055 80.55%
Acute Oral Toxicity (c) III 0.5547 55.47%
Estrogen receptor binding + 0.8476 84.76%
Androgen receptor binding + 0.6745 67.45%
Thyroid receptor binding + 0.7780 77.80%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.6969 69.69%
PPAR gamma - 0.6557 65.57%
Honey bee toxicity - 0.8534 85.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9151 91.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.02% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.67% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.76% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 92.63% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.52% 96.61%
CHEMBL204 P00734 Thrombin 91.79% 96.01%
CHEMBL1937 Q92769 Histone deacetylase 2 90.85% 94.75%
CHEMBL1871 P10275 Androgen Receptor 89.61% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 88.73% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.23% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.79% 92.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.76% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.35% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 84.83% 97.79%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.36% 87.16%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.21% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 83.00% 98.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.79% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.41% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.91% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.75% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.52% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.13% 98.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.04% 82.69%

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.
There are no matching plants.

Cross-Links

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PubChem 10881818
LOTUS LTS0264213
wikiData Q75064420