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Racemosol

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 b39f3548-0ef1-4cbd-9e2d-ce7aa568e49e
Taxonomy Benzenoids > Dibenzocycloheptenes
IUPAC Name 5-methoxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-6,12-diol
SMILES (Canonical) CC1=C(C=C2CCC3=C(C=CC(=C3O)OC)C4C2=C1OC(C4)(C)C)O
SMILES (Isomeric) CC1=C(C=C2CCC3=C(C=CC(=C3O)OC)C4C2=C1OC(C4)(C)C)O
InChI InChI=1S/C21H24O4/c1-11-16(22)9-12-5-6-14-13(7-8-17(24-4)19(14)23)15-10-21(2,3)25-20(11)18(12)15/h7-9,15,22-23H,5-6,10H2,1-4H3
InChI Key PXUNBQVWLWLIHU-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24O4
Molecular Weight 340.40 g/mol
Exact Mass 340.16745924 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL1173076
PXUNBQVWLWLIHU-UHFFFAOYSA-N
10-Methoxy-2,2,4-trimethyl-1,7,8,12b-tetrahydro-2H-benzo[6,7]cyclohepta[1,2,3-de]chromene-5,9-diol #
5-methoxy-13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-6,12-diol

2D Structure

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2D Structure of Racemosol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9323 93.23%
Caco-2 + 0.7739 77.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7398 73.98%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9134 91.34%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior - 0.5083 50.83%
P-glycoprotein inhibitior - 0.8029 80.29%
P-glycoprotein substrate - 0.7198 71.98%
CYP3A4 substrate + 0.6875 68.75%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.5342 53.42%
CYP3A4 inhibition - 0.8579 85.79%
CYP2C9 inhibition - 0.8148 81.48%
CYP2C19 inhibition - 0.5541 55.41%
CYP2D6 inhibition - 0.8209 82.09%
CYP1A2 inhibition + 0.7047 70.47%
CYP2C8 inhibition + 0.8020 80.20%
CYP inhibitory promiscuity - 0.8442 84.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6383 63.83%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.6365 63.65%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5144 51.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4038 40.38%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6829 68.29%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7839 78.39%
Acute Oral Toxicity (c) III 0.5699 56.99%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.7990 79.90%
Glucocorticoid receptor binding + 0.8878 88.78%
Aromatase binding + 0.5711 57.11%
PPAR gamma + 0.7576 75.76%
Honey bee toxicity - 0.8529 85.29%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9082 90.82%

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.65% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.22% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.99% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.92% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.25% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.40% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.90% 91.79%
CHEMBL1951 P21397 Monoamine oxidase A 86.89% 91.49%
CHEMBL2056 P21728 Dopamine D1 receptor 86.86% 91.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.43% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.19% 85.14%
CHEMBL2535 P11166 Glucose transporter 84.81% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.46% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.47% 96.21%
CHEMBL2581 P07339 Cathepsin D 83.43% 98.95%
CHEMBL4581 P52732 Kinesin-like protein 1 82.48% 93.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.89% 91.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.83% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.64% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.30% 93.40%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.18% 95.78%

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.
Bauhinia racemosa
Stemona collinsae

Cross-Links

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PubChem 624971
LOTUS LTS0273366
wikiData Q104400247