Orientanol C

Details

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Internal ID 168fbcf9-20fa-4d0c-b10a-86d518aa1068
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name (2S,10S)-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-2,6,10-triol
SMILES (Canonical) CC(=CCC1=C(C=CC2=C1OC3(C2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=CC2=C1O[C@@]3([C@]2(COC4=C3C=C5C=CC(OC5=C4)(C)C)O)O)O)C
InChI InChI=1S/C25H26O6/c1-14(2)5-6-16-19(26)8-7-17-22(16)31-25(28)18-11-15-9-10-23(3,4)30-20(15)12-21(18)29-13-24(17,25)27/h5,7-12,26-28H,6,13H2,1-4H3/t24-,25+/m1/s1
InChI Key MWXSRUJUWMLCJD-RPBOFIJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O6
Molecular Weight 422.50 g/mol
Exact Mass 422.17293854 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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LMPK12070003

2D Structure

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2D Structure of Orientanol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 + 0.5099 50.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7395 73.95%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.7097 70.97%
P-glycoprotein substrate + 0.6036 60.36%
CYP3A4 substrate + 0.6049 60.49%
CYP2C9 substrate - 0.6170 61.70%
CYP2D6 substrate - 0.7169 71.69%
CYP3A4 inhibition - 0.9010 90.10%
CYP2C9 inhibition - 0.6467 64.67%
CYP2C19 inhibition - 0.5532 55.32%
CYP2D6 inhibition - 0.8237 82.37%
CYP1A2 inhibition + 0.5215 52.15%
CYP2C8 inhibition + 0.6159 61.59%
CYP inhibitory promiscuity - 0.6845 68.45%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5618 56.18%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.6301 63.01%
Skin irritation - 0.7339 73.39%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5911 59.11%
Micronuclear - 0.5441 54.41%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7212 72.12%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6038 60.38%
Acute Oral Toxicity (c) III 0.5673 56.73%
Estrogen receptor binding + 0.9335 93.35%
Androgen receptor binding + 0.8078 80.78%
Thyroid receptor binding + 0.7601 76.01%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.7909 79.09%
PPAR gamma + 0.8069 80.69%
Honey bee toxicity - 0.8735 87.35%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9823 98.23%

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 99.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.40% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.56% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.10% 85.30%
CHEMBL4208 P20618 Proteasome component C5 92.03% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.16% 90.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.48% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.84% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.61% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.75% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 85.21% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.57% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.53% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.54% 90.24%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.39% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.81% 95.56%

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.
Erythrina lysistemon
Erythrina poeppigiana
Erythrina variegata

Cross-Links

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PubChem 42607512
LOTUS LTS0245647
wikiData Q105173850