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12Beta-Hydroxychaetoviridin C

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 5d9c7ac9-d0dc-4667-b464-1981a8fda2a3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES (Canonical) CC(C=CC1=CC2=C(C(=O)C3(C(C2=CO1)C(C(=O)O3)C(=O)C(C)C(C)O)C)Cl)C(C)O
SMILES (Isomeric) C[C@H](/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C)Cl)[C@@H](C)O
InChI InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11+,12-,13+,17-,18-,23+/m1/s1
InChI Key MEPQPODJTXSHEP-HETSEVKPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H27ClO7
Molecular Weight 450.90 g/mol
Exact Mass 450.1445309 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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CHEBI:67618
rel-(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione
(6aS,9R,9aS)-5-chloro-9-((2S,3S)-3-hydroxy-2-methylbutanoyl)-3-((E,3R,4R)-4-hydroxy-3-methylpent-1-enyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione
(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
rel-(6aS,9R,9aS)-5-chloro-9-((2S,3S)-3-hydroxy-2-methylbutanoyl)-3-((1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl)-6a-methyl-9,9a-dihydro-6H-furo(2,3-h)isochromene-6,8(6aH)-dione
RefChem:78335
12b-Hydroxychaetoviridin C
1307311-73-4
CHEMBL1802157
Q27136085

2D Structure

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2D Structure of 12Beta-Hydroxychaetoviridin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.5374 53.74%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7158 71.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior + 0.9084 90.84%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8394 83.94%
P-glycoprotein inhibitior - 0.4866 48.66%
P-glycoprotein substrate - 0.7183 71.83%
CYP3A4 substrate + 0.6660 66.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8946 89.46%
CYP3A4 inhibition - 0.8907 89.07%
CYP2C9 inhibition - 0.7647 76.47%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8552 85.52%
CYP2C8 inhibition + 0.5913 59.13%
CYP inhibitory promiscuity - 0.6951 69.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8719 87.19%
Carcinogenicity (trinary) Danger 0.8096 80.96%
Eye corrosion - 0.9786 97.86%
Eye irritation - 0.9555 95.55%
Skin irritation - 0.5414 54.14%
Skin corrosion - 0.8921 89.21%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5322 53.22%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5853 58.53%
skin sensitisation - 0.7595 75.95%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.8160 81.60%
Acute Oral Toxicity (c) III 0.4584 45.84%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.6167 61.67%
Glucocorticoid receptor binding + 0.6575 65.75%
Aromatase binding + 0.5332 53.32%
PPAR gamma + 0.6701 67.01%
Honey bee toxicity - 0.7928 79.28%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5727 57.27%
Fish aquatic toxicity + 0.9732 97.32%

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 96.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.86% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.66% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.77% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.54% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.72% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.34% 89.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.00% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.56% 96.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.14% 96.12%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.01% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.76% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.45% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.18% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 53355897
LOTUS LTS0154455
wikiData Q27136085