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methyl (1'R,1aS,3'Z,4aR,5S,6'R,7aR,7bS,12'S)-3,3,4'-trimethyl-2',8'-dioxo-12'-prop-1-en-2-ylspiro[1a,2,4,4a,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene-5,16'-7,15-dioxatricyclo[12.3.1.16,9]nonadeca-3,9(19),14(18)-triene]-18'-carboxylate

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 2424ac82-ae45-475a-8fc0-7ea962ffbb86
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl (1'R,1aS,3'Z,4aR,5S,6'R,7aR,7bS,12'S)-3,3,4'-trimethyl-2',8'-dioxo-12'-prop-1-en-2-ylspiro[1a,2,4,4a,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene-5,16'-7,15-dioxatricyclo[12.3.1.16,9]nonadeca-3,9(19),14(18)-triene]-18'-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O6/c1-19(2)21-7-8-22-13-24(40-32(22)37)11-20(3)12-29(36)27-17-35(41-30(15-21)31(27)33(38)39-6)10-9-25-26-14-23(26)16-34(4,5)18-28(25)35/h12-13,21,23-28H,1,7-11,14-18H2,2-6H3/b20-12-/t21-,23-,24+,25+,26-,27-,28+,35-/m0/s1
InChI Key RSSBCOBLQYKXPF-MYCCGVASSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O6
Molecular Weight 562.70 g/mol
Exact Mass 562.32943918 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1'R,1aS,3'Z,4aR,5S,6'R,7aR,7bS,12'S)-3,3,4'-trimethyl-2',8'-dioxo-12'-prop-1-en-2-ylspiro[1a,2,4,4a,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene-5,16'-7,15-dioxatricyclo[12.3.1.16,9]nonadeca-3,9(19),14(18)-triene]-18'-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.7595 75.95%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7373 73.73%
OATP2B1 inhibitior - 0.8608 86.08%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.8011 80.11%
P-glycoprotein substrate + 0.6502 65.02%
CYP3A4 substrate + 0.7289 72.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8948 89.48%
CYP3A4 inhibition - 0.7407 74.07%
CYP2C9 inhibition - 0.7662 76.62%
CYP2C19 inhibition - 0.8189 81.89%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.6283 62.83%
CYP2C8 inhibition + 0.7766 77.66%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6170 61.70%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.6495 64.95%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6842 68.42%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5775 57.75%
skin sensitisation - 0.7438 74.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6065 60.65%
Acute Oral Toxicity (c) III 0.4144 41.44%
Estrogen receptor binding + 0.8436 84.36%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding - 0.5949 59.49%
Glucocorticoid receptor binding + 0.8402 84.02%
Aromatase binding + 0.7561 75.61%
PPAR gamma + 0.7109 71.09%
Honey bee toxicity - 0.6261 62.61%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9854 98.54%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.66% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.36% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.63% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.87% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.26% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.39% 95.50%
CHEMBL5028 O14672 ADAM10 87.12% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.02% 96.38%
CHEMBL2581 P07339 Cathepsin D 86.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.93% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.59% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.27% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.95% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.19% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.17% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.06% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.86% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.14% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.03% 83.82%
CHEMBL2535 P11166 Glucose transporter 81.75% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 81.21% 91.19%
CHEMBL240 Q12809 HERG 80.70% 89.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.38% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.11% 95.89%

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 101477201
LOTUS LTS0266395
wikiData Q105244848