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[3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(3-methyl-5-oxooxolan-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbutanoate

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 b4db9dd8-57aa-4518-9f5b-b9b67ac0e2df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(3-methyl-5-oxooxolan-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(CC2(C(C1(C)C)CC(C(=C)C2CC3C(CC(=O)O3)C)O)C)O
SMILES (Isomeric) CCC(C)C(=O)OC1C(CC2(C(C1(C)C)CC(C(=C)C2CC3C(CC(=O)O3)C)O)C)O
InChI InChI=1S/C25H40O6/c1-8-13(2)23(29)31-22-18(27)12-25(7)16(10-19-14(3)9-21(28)30-19)15(4)17(26)11-20(25)24(22,5)6/h13-14,16-20,22,26-27H,4,8-12H2,1-3,5-7H3
InChI Key DVDRXXVCKATKHK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O6
Molecular Weight 436.60 g/mol
Exact Mass 436.28248899 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,7-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(3-methyl-5-oxooxolan-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.5954 59.54%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6630 66.30%
OATP2B1 inhibitior - 0.7199 71.99%
OATP1B1 inhibitior + 0.8259 82.59%
OATP1B3 inhibitior + 0.8719 87.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6712 67.12%
P-glycoprotein inhibitior - 0.5418 54.18%
P-glycoprotein substrate - 0.5287 52.87%
CYP3A4 substrate + 0.6558 65.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8571 85.71%
CYP3A4 inhibition + 0.8322 83.22%
CYP2C9 inhibition - 0.8022 80.22%
CYP2C19 inhibition - 0.7316 73.16%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.8471 84.71%
CYP2C8 inhibition - 0.5983 59.83%
CYP inhibitory promiscuity - 0.6529 65.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5457 54.57%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9249 92.49%
Skin irritation + 0.5598 55.98%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.6701 67.01%
Human Ether-a-go-go-Related Gene inhibition - 0.6036 60.36%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5537 55.37%
skin sensitisation - 0.7313 73.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7021 70.21%
Acute Oral Toxicity (c) III 0.5395 53.95%
Estrogen receptor binding + 0.7045 70.45%
Androgen receptor binding + 0.6294 62.94%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6176 61.76%
Aromatase binding - 0.4920 49.20%
PPAR gamma + 0.6429 64.29%
Honey bee toxicity - 0.6800 68.00%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.90% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 96.95% 97.79%
CHEMBL2581 P07339 Cathepsin D 96.75% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 94.20% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.94% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.92% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.00% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.95% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.49% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.87% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.82% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.09% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.21% 86.33%
CHEMBL202 P00374 Dihydrofolate reductase 82.50% 89.92%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.46% 89.50%
CHEMBL236 P41143 Delta opioid receptor 82.08% 99.35%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.59% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.18% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.00% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.83% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 80.80% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.55% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%

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.
Urolepis hecatantha

Cross-Links

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PubChem 162920061
LOTUS LTS0081374
wikiData Q104989925