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1-[6-[1-[5,7-Dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]-6-methylheptyl]-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one

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 eea58e55-fe66-4026-b133-0ab62402adf7
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 1-[6-[1-[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]-6-methylheptyl]-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C2C(=C(C(=C1O)C(CCCCC(C)C)C3=C(C(=C4C(=C3O)CCC(O4)(C)C)C(=O)C(C)C)O)O)CCC(O2)(C)C
SMILES (Isomeric) CCC(C)C(=O)C1=C2C(=C(C(=C1O)C(CCCCC(C)C)C3=C(C(=C4C(=C3O)CCC(O4)(C)C)C(=O)C(C)C)O)O)CCC(O2)(C)C
InChI InChI=1S/C39H56O8/c1-11-22(6)31(41)29-35(45)27(33(43)25-17-19-39(9,10)47-37(25)29)23(15-13-12-14-20(2)3)26-32(42)24-16-18-38(7,8)46-36(24)28(34(26)44)30(40)21(4)5/h20-23,42-45H,11-19H2,1-10H3
InChI Key CKEVJHIMMIMLPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O8
Molecular Weight 652.90 g/mol
Exact Mass 652.39751874 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 9.13
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[6-[1-[5,7-Dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)-3,4-dihydrochromen-6-yl]-6-methylheptyl]-5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9479 94.79%
Caco-2 - 0.7495 74.95%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7985 79.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.8784 87.84%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6458 64.58%
P-glycoprotein inhibitior + 0.6862 68.62%
P-glycoprotein substrate - 0.5790 57.90%
CYP3A4 substrate + 0.6304 63.04%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.5545 55.45%
CYP2C9 inhibition - 0.7604 76.04%
CYP2C19 inhibition - 0.8411 84.11%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition - 0.5483 54.83%
CYP2C8 inhibition - 0.6228 62.28%
CYP inhibitory promiscuity - 0.7798 77.98%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7258 72.58%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8557 85.57%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4081 40.81%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7793 77.93%
Acute Oral Toxicity (c) III 0.6383 63.83%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.7627 76.27%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.7599 75.99%
Aromatase binding + 0.6346 63.46%
PPAR gamma + 0.6218 62.18%
Honey bee toxicity - 0.9162 91.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9919 99.19%

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.39% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.31% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.94% 93.56%
CHEMBL236 P41143 Delta opioid receptor 90.11% 99.35%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.99% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 89.52% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.20% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 86.12% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.91% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.20% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.79% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.54% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 81.88% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.23% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.22% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.87% 91.71%

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.
Helichrysum platypterum

Cross-Links

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PubChem 163012338
LOTUS LTS0232938
wikiData Q104962255