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2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

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 c42ee05b-e972-40cf-a419-f9ccdca37b20
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)/t20?,21-,23+,24+,27-,28-,29-,30-,31-/m1/s1
InChI Key NWPSXIIQUKYLPR-WTDMYXIOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4,13-dihydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 + 0.5680 56.80%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7115 71.15%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.8067 80.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8518 85.18%
P-glycoprotein inhibitior + 0.6140 61.40%
P-glycoprotein substrate - 0.5162 51.62%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.6175 61.75%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9511 95.11%
CYP1A2 inhibition - 0.8056 80.56%
CYP2C8 inhibition + 0.5548 55.48%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5731 57.31%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9360 93.60%
Skin irritation + 0.5618 56.18%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.7185 71.85%
Human Ether-a-go-go-Related Gene inhibition + 0.6471 64.71%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5569 55.69%
skin sensitisation - 0.7719 77.19%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) I 0.4995 49.95%
Estrogen receptor binding + 0.6704 67.04%
Androgen receptor binding + 0.7823 78.23%
Thyroid receptor binding + 0.6588 65.88%
Glucocorticoid receptor binding + 0.7423 74.23%
Aromatase binding + 0.7065 70.65%
PPAR gamma + 0.6229 62.29%
Honey bee toxicity - 0.8232 82.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6705 67.05%
Fish aquatic toxicity + 0.9935 99.35%

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 98.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.86% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.11% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.29% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.40% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.30% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.85% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.77% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.41% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.27% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.87% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.83% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.26% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.36% 95.89%

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 16736654
LOTUS LTS0263592
wikiData Q105186756