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methyl 2-[(1R,2S)-2-[(1S,5R,6R,7R,7aS)-6,7-diacetyloxy-1-(2-hydroxy-5-oxo-2H-furan-4-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]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 9fbb818b-7f03-4a88-8293-c70602f4961f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,2S)-2-[(1S,5R,6R,7R,7aS)-6,7-diacetyloxy-1-(2-hydroxy-5-oxo-2H-furan-4-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
SMILES (Canonical) CC(=O)OC1C(C(=C)C2=CCC(C2(C1OC(=O)C)C)C3=CC(OC3=O)O)C4(C=CC(=O)C(C4CC(=O)OC)(C)C)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=CC(OC3=O)O)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C
InChI InChI=1S/C31H38O10/c1-15-19-9-10-20(18-13-24(36)41-28(18)37)31(19,7)27(40-17(3)33)26(39-16(2)32)25(15)30(6)12-11-22(34)29(4,5)21(30)14-23(35)38-8/h9,11-13,20-21,24-27,36H,1,10,14H2,2-8H3/t20-,21+,24?,25-,26-,27+,30+,31-/m1/s1
InChI Key HEPLAHWLFUWZMI-OVNLGTRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O10
Molecular Weight 570.60 g/mol
Exact Mass 570.24649740 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.7697 76.97%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7035 70.35%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.7627 76.27%
OATP1B3 inhibitior - 0.4626 46.26%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.8662 86.62%
P-glycoprotein substrate + 0.5937 59.37%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition + 0.5888 58.88%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.8043 80.43%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition - 0.8525 85.25%
CYP2C8 inhibition + 0.6467 64.67%
CYP inhibitory promiscuity - 0.7040 70.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4236 42.36%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.6431 64.31%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5767 57.67%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6482 64.82%
skin sensitisation - 0.7193 71.93%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7417 74.17%
Acute Oral Toxicity (c) III 0.5844 58.44%
Estrogen receptor binding + 0.7828 78.28%
Androgen receptor binding + 0.7125 71.25%
Thyroid receptor binding + 0.6341 63.41%
Glucocorticoid receptor binding + 0.8129 81.29%
Aromatase binding + 0.5912 59.12%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9815 98.15%

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 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.29% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.08% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.64% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.31% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.56% 99.17%
CHEMBL5028 O14672 ADAM10 85.38% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.45% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 84.44% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.16% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.60% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.44% 94.00%
CHEMBL4208 P20618 Proteasome component C5 82.82% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.06% 99.23%

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 163187920
LOTUS LTS0274924
wikiData Q105026971