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Rhizovarin A

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 54479d25-37a4-4a49-9069-2c87cc09646b
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,3S,7S,9R,10S,11R,16S,17S,26R,28S,29R)-22-chloro-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20,22,30-tetraene-3,10,29-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H44ClNO7/c1-15(2)28-27(40)30-37(44-30)21-8-11-35(41)34(7,33(21,6)10-9-23(37)43-28)29-25-24-20(39-29)14-19(38)17-12-16(3)18-13-22(36(18,42)26(17)24)32(4,5)45-31(25)46-35/h14,18,21-23,27-28,30-31,39-42H,1,3,8-13H2,2,4-7H3/t18-,21?,22-,23?,27+,28-,30-,31+,33+,34-,35+,36-,37+/m1/s1
InChI Key OKHUUWADPPXCOJ-OLVPRZBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44ClNO7
Molecular Weight 650.20 g/mol
Exact Mass 649.2806304 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.59
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rhizovarin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9671 96.71%
Caco-2 - 0.8326 83.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.4380 43.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior + 0.5706 57.06%
P-glycoprotein inhibitior + 0.6959 69.59%
P-glycoprotein substrate + 0.6773 67.73%
CYP3A4 substrate + 0.7363 73.63%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8084 80.84%
CYP3A4 inhibition - 0.8798 87.98%
CYP2C9 inhibition - 0.7313 73.13%
CYP2C19 inhibition - 0.6694 66.94%
CYP2D6 inhibition - 0.8700 87.00%
CYP1A2 inhibition - 0.5416 54.16%
CYP2C8 inhibition + 0.8137 81.37%
CYP inhibitory promiscuity - 0.6425 64.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8338 83.38%
Carcinogenicity (trinary) Non-required 0.4716 47.16%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.7330 73.30%
Skin corrosion - 0.9112 91.12%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5253 52.53%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5655 56.55%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.7798 77.98%
Thyroid receptor binding + 0.5373 53.73%
Glucocorticoid receptor binding + 0.7049 70.49%
Aromatase binding + 0.7474 74.74%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.6951 69.51%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9952 99.52%

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 99.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.26% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.67% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 94.47% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.99% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.11% 96.21%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.64% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.31% 100.00%
CHEMBL238 Q01959 Dopamine transporter 89.56% 95.88%
CHEMBL220 P22303 Acetylcholinesterase 89.34% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 88.01% 92.98%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.92% 85.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.61% 89.05%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.92% 97.31%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.76% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.04% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.09% 92.94%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.01% 85.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.88% 94.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.34% 97.50%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.30% 92.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.49% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.11% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.85% 100.00%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.67% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.41% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.29% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.16% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.10% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%

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 139589618
LOTUS LTS0037498
wikiData Q105193551