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(12S)-12-Hydroxymonocerin

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 8799644e-7a67-4ddb-a39f-4c73c4cff426
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (2S,3aR,9bR)-6-hydroxy-2-[(2S)-2-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H20O7/c1-7(17)4-8-5-11-14(22-8)9-6-10(20-2)15(21-3)13(18)12(9)16(19)23-11/h6-8,11,14,17-18H,4-5H2,1-3H3/t7-,8-,11+,14+/m0/s1
InChI Key OAWLQCWPKLOBPA-ZFIUTFFNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C16H20O7
Molecular Weight 324.32 g/mol
Exact Mass 324.12090297 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(2S,3aR,9bR)-6-hydroxy-2-((2S)-2-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro(3,2-c)isochromen-5-one
(2S,3aR,9bR)-6-hydroxy-2-[(2S)-2-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
RefChem:68230
CHEMBL443677
CHEBI:206753
(2S,3aR,9bR)-6-hydroxy-2-[(2S)-2-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrouro[3,2-c]isochromen-5-one

2D Structure

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2D Structure of (12S)-12-Hydroxymonocerin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9132 91.32%
Caco-2 + 0.6069 60.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6514 65.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.8014 80.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6720 67.20%
P-glycoprotein inhibitior - 0.8306 83.06%
P-glycoprotein substrate - 0.7468 74.68%
CYP3A4 substrate + 0.6065 60.65%
CYP2C9 substrate - 0.5686 56.86%
CYP2D6 substrate - 0.8143 81.43%
CYP3A4 inhibition - 0.8472 84.72%
CYP2C9 inhibition - 0.7365 73.65%
CYP2C19 inhibition - 0.7058 70.58%
CYP2D6 inhibition - 0.7195 71.95%
CYP1A2 inhibition - 0.5381 53.81%
CYP2C8 inhibition - 0.5726 57.26%
CYP inhibitory promiscuity - 0.5904 59.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4516 45.16%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.7140 71.40%
Human Ether-a-go-go-Related Gene inhibition - 0.7080 70.80%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6428 64.28%
Acute Oral Toxicity (c) I 0.5838 58.38%
Estrogen receptor binding + 0.7374 73.74%
Androgen receptor binding - 0.4848 48.48%
Thyroid receptor binding + 0.5897 58.97%
Glucocorticoid receptor binding + 0.7431 74.31%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6566 65.66%
Honey bee toxicity - 0.8578 85.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8269 82.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.59% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.29% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.42% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.29% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.32% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.28% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.28% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.18% 92.62%
CHEMBL2581 P07339 Cathepsin D 88.18% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.93% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.87% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.50% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.02% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.13% 96.95%
CHEMBL4581 P52732 Kinesin-like protein 1 85.06% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 84.70% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.66% 94.00%
CHEMBL2535 P11166 Glucose transporter 83.39% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.21% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.64% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 80.15% 92.98%

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.
There are no matching plants.

Cross-Links

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PubChem 24896699
LOTUS LTS0062290
wikiData Q105188853