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methyl (1'S,1aS,3'E,4aR,5S,6'R,7aR,7bS,9'E,12'S,19'S)-19'-hydroxy-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-3,9,14(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 5aa28b55-2ba5-4c96-8e89-69ea3d4e3b6b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl (1'S,1aS,3'E,4aR,5S,6'R,7aR,7bS,9'E,12'S,19'S)-19'-hydroxy-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-3,9,14(18)-triene]-18'-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O7/c1-18(2)20-7-8-23-31(37)29(41-32(23)38)12-19(3)11-27(36)25-16-35(42-28(14-20)30(25)33(39)40-6)10-9-22-24-13-21(24)15-34(4,5)17-26(22)35/h8,11,20-22,24-26,29,31,37H,1,7,9-10,12-17H2,2-6H3/b19-11+,23-8+/t20-,21-,22+,24-,25+,26+,29+,31-,35-/m0/s1
InChI Key BPZPDXLQQLPIMZ-CYRGZBAHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O7
Molecular Weight 578.70 g/mol
Exact Mass 578.32435380 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.78
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1'S,1aS,3'E,4aR,5S,6'R,7aR,7bS,9'E,12'S,19'S)-19'-hydroxy-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-3,9,14(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 + 0.9725 97.25%
Caco-2 - 0.7902 79.02%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7933 79.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior - 0.2287 22.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9229 92.29%
P-glycoprotein inhibitior + 0.7560 75.60%
P-glycoprotein substrate + 0.7231 72.31%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 0.8132 81.32%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.7307 73.07%
CYP2C9 inhibition - 0.6477 64.77%
CYP2C19 inhibition - 0.7490 74.90%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.5827 58.27%
CYP2C8 inhibition + 0.7861 78.61%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5769 57.69%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.6286 62.86%
Skin corrosion - 0.9134 91.34%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6852 68.52%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8027 80.27%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8293 82.93%
Acute Oral Toxicity (c) III 0.3696 36.96%
Estrogen receptor binding + 0.8492 84.92%
Androgen receptor binding + 0.7542 75.42%
Thyroid receptor binding - 0.5738 57.38%
Glucocorticoid receptor binding + 0.8661 86.61%
Aromatase binding + 0.7570 75.70%
PPAR gamma + 0.7020 70.20%
Honey bee toxicity - 0.6005 60.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9782 97.82%

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 98.55% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL240 Q12809 HERG 96.85% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.64% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.67% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.74% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.37% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 88.22% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.07% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.84% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.04% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.89% 100.00%
CHEMBL2535 P11166 Glucose transporter 84.46% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.31% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL5028 O14672 ADAM10 84.16% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL1871 P10275 Androgen Receptor 83.26% 96.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.89% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.81% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.64% 92.67%
CHEMBL340 P08684 Cytochrome P450 3A4 81.08% 91.19%

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 101477200
LOTUS LTS0228707
wikiData Q104944232