D:A-Friedoolean-2-en-1-one, 3-methoxy-

Details

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Internal ID a623c66a-cf63-4605-9343-6f9eef6a791d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-1-one
SMILES (Canonical) CC1C(=CC(=O)C2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC
SMILES (Isomeric) CC1C(=CC(=O)C2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC
InChI InChI=1S/C31H50O2/c1-20-22(33-9)18-21(32)25-28(20,5)11-10-23-29(25,6)15-17-31(8)24-19-26(2,3)12-13-27(24,4)14-16-30(23,31)7/h18,20,23-25H,10-17,19H2,1-9H3
InChI Key XYMZNRSXQZLQTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.50
Atomic LogP (AlogP) 8.21
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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XYMZNRSXQZLQTI-UHFFFAOYSA-N
3-Methoxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-1(4H)-picenone #

2D Structure

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2D Structure of D:A-Friedoolean-2-en-1-one, 3-methoxy-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6145 61.45%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.8143 81.43%
Subcellular localzation Mitochondria 0.6596 65.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9570 95.70%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8549 85.49%
P-glycoprotein inhibitior + 0.5915 59.15%
P-glycoprotein substrate - 0.7718 77.18%
CYP3A4 substrate + 0.6580 65.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8626 86.26%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.7355 73.55%
CYP2C19 inhibition + 0.5652 56.52%
CYP2D6 inhibition - 0.9595 95.95%
CYP1A2 inhibition - 0.6471 64.71%
CYP2C8 inhibition - 0.7554 75.54%
CYP inhibitory promiscuity - 0.7825 78.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8563 85.63%
Carcinogenicity (trinary) Non-required 0.5076 50.76%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.5864 58.64%
Skin corrosion - 0.9838 98.38%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7799 77.99%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5560 55.60%
skin sensitisation + 0.5494 54.94%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5932 59.32%
Acute Oral Toxicity (c) III 0.6688 66.88%
Estrogen receptor binding + 0.8435 84.35%
Androgen receptor binding + 0.6883 68.83%
Thyroid receptor binding + 0.7594 75.94%
Glucocorticoid receptor binding + 0.8100 81.00%
Aromatase binding + 0.7703 77.03%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity - 0.7812 78.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9916 99.16%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.92% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.52% 94.78%
CHEMBL2581 P07339 Cathepsin D 89.86% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.69% 92.94%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.87% 85.30%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.66% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.30% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.38% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.91% 97.14%
CHEMBL1871 P10275 Androgen Receptor 84.36% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.36% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.95% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.23% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.21% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.93% 90.17%

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.
Salacia petenensis

Cross-Links

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PubChem 592899
LOTUS LTS0181107
wikiData Q105344568