(9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

Details

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Internal ID 125e84d7-8a36-45ac-8b27-8ded93dcb764
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione
SMILES (Canonical) CC(C)C1C2=C(C=C(C(=C2O)C(=O)C(C)C)O)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C
SMILES (Isomeric) CC(C)[C@H]1C2=C(C=C(C(=C2O)C(=O)C(C)C)O)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C
InChI InChI=1S/C24H30O6/c1-10(2)14-16-13(9-12(25)15(19(16)27)18(26)11(3)4)30-21-17(14)20(28)23(5,6)22(29)24(21,7)8/h9-11,14,25,27H,1-8H3/t14-/m0/s1
InChI Key YANZMYIELXMLTD-AWEZNQCLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O6
Molecular Weight 414.50 g/mol
Exact Mass 414.20423867 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(2-methylpropanoyl)-9-propan-2-yl-9H-xanthene-1,3-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.6552 65.52%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7830 78.30%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9607 96.07%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8535 85.35%
P-glycoprotein inhibitior - 0.5946 59.46%
P-glycoprotein substrate - 0.8197 81.97%
CYP3A4 substrate + 0.5554 55.54%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8637 86.37%
CYP3A4 inhibition - 0.6659 66.59%
CYP2C9 inhibition + 0.9060 90.60%
CYP2C19 inhibition + 0.6051 60.51%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition + 0.7904 79.04%
CYP2C8 inhibition - 0.7966 79.66%
CYP inhibitory promiscuity + 0.8044 80.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9718 97.18%
Carcinogenicity (trinary) Non-required 0.4799 47.99%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.7558 75.58%
Skin irritation - 0.5674 56.74%
Skin corrosion - 0.9094 90.94%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6589 65.89%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5036 50.36%
skin sensitisation - 0.6479 64.79%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7364 73.64%
Acute Oral Toxicity (c) III 0.6590 65.90%
Estrogen receptor binding + 0.6603 66.03%
Androgen receptor binding + 0.7110 71.10%
Thyroid receptor binding + 0.6488 64.88%
Glucocorticoid receptor binding + 0.6095 60.95%
Aromatase binding - 0.5503 55.03%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.9075 90.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9813 98.13%

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 99.02% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.88% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.62% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.67% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.66% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.70% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.49% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.31% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 83.38% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 81.59% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 81.51% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.39% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.02% 100.00%

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.
Myrtus communis

Cross-Links

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PubChem 162842266
LOTUS LTS0144872
wikiData Q104888342