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methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate

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 99bb9fba-a2d3-448d-afb0-40f595bdd15f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate
SMILES (Canonical) CC(=O)OC1C(C(=C)C2=CCC(C2(C1OC(=O)C)C)C3=COC=C3)C4(C(C(C(=O)C(C4OC(=O)C)OC(=O)C)(C)C)CC(=O)OC)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@@H](C(=C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)C3=COC=C3)[C@@]4([C@H](C(C(=O)[C@@H]([C@@H]4OC(=O)C)OC(=O)C)(C)C)CC(=O)OC)C
InChI InChI=1S/C35H44O12/c1-17-23-11-12-24(22-13-14-43-16-22)34(23,8)31(46-20(4)38)28(44-18(2)36)27(17)35(9)25(15-26(40)42-10)33(6,7)30(41)29(45-19(3)37)32(35)47-21(5)39/h11,13-14,16,24-25,27-29,31-32H,1,12,15H2,2-10H3/t24-,25-,27+,28+,29-,31-,32-,34+,35-/m0/s1
InChI Key PGHKNUKMRCMMQP-UCXWELKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O12
Molecular Weight 656.70 g/mol
Exact Mass 656.28327683 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.7920 79.20%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6823 68.23%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior - 0.4140 41.40%
OATP1B3 inhibitior - 0.4295 42.95%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9873 98.73%
P-glycoprotein inhibitior + 0.8851 88.51%
P-glycoprotein substrate + 0.6169 61.69%
CYP3A4 substrate + 0.6994 69.94%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition + 0.8208 82.08%
CYP2C9 inhibition - 0.6893 68.93%
CYP2C19 inhibition - 0.6234 62.34%
CYP2D6 inhibition - 0.9247 92.47%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition + 0.7256 72.56%
CYP inhibitory promiscuity + 0.6503 65.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4381 43.81%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.8808 88.08%
Skin irritation - 0.7247 72.47%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6564 65.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3791 37.91%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.6881 68.81%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7277 72.77%
Acute Oral Toxicity (c) III 0.6476 64.76%
Estrogen receptor binding + 0.8002 80.02%
Androgen receptor binding + 0.7121 71.21%
Thyroid receptor binding + 0.6556 65.56%
Glucocorticoid receptor binding + 0.7930 79.30%
Aromatase binding + 0.6272 62.72%
PPAR gamma + 0.8026 80.26%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.53% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.20% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.91% 91.19%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.41% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.41% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.12% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.52% 94.80%
CHEMBL4208 P20618 Proteasome component C5 82.79% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.63% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.38% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.61% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.51% 97.09%

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.
Turraea floribunda

Cross-Links

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PubChem 100956166
LOTUS LTS0160096
wikiData Q105208400