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(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

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 6e8063d6-44a5-47b0-8655-ec415467d82e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILES (Canonical) CC(C)C(C)C1CC1C(C)C2CCC3C2(CCC4C35C=CC6(C4(CCC(C6)O)C)OO5)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)[C@@H]6C[C@@H]6[C@H](C)C(C)C
InChI InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1
InChI Key FYNMKNFAKCHMLL-SWOIOYSJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H46O3
Molecular Weight 442.70 g/mol
Exact Mass 442.34469533 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1S,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.5081 50.81%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5122 51.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8106 81.06%
P-glycoprotein inhibitior - 0.5154 51.54%
P-glycoprotein substrate - 0.5527 55.27%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7078 70.78%
CYP3A4 inhibition - 0.8061 80.61%
CYP2C9 inhibition - 0.8546 85.46%
CYP2C19 inhibition - 0.8350 83.50%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.7185 71.85%
CYP2C8 inhibition + 0.4622 46.22%
CYP inhibitory promiscuity - 0.9475 94.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.6275 62.75%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6006 60.06%
skin sensitisation - 0.6951 69.51%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8124 81.24%
Acute Oral Toxicity (c) III 0.3444 34.44%
Estrogen receptor binding + 0.7393 73.93%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.7404 74.04%
Aromatase binding + 0.6104 61.04%
PPAR gamma + 0.5304 53.04%
Honey bee toxicity - 0.7308 73.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9232 92.32%

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
CHEMBL221 P23219 Cyclooxygenase-1 95.75% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.51% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 87.44% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.94% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.84% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.82% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.79% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.60% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.91% 91.03%
CHEMBL268 P43235 Cathepsin K 82.50% 96.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.01% 97.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.54% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.03% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.78% 93.04%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.67% 85.30%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162933719
LOTUS LTS0092913
wikiData Q105004594