9(11),12-Oleanadien-3-ol

Details

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Internal ID 0dc56df1-ea4a-46bb-924b-463be14dc2ae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol
SMILES (Canonical) CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
InChI InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1
InChI Key FNKOKHZCQSJJOQ-LAPMKBIWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O
Molecular Weight 424.70 g/mol
Exact Mass 424.370516150 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.90
Atomic LogP (AlogP) 8.09
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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94530-87-7
(3S,4AR,6AS,6BR,8AR,12AR,14BS)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A-DODECAHYDROPICEN-3-OL
-Amyra-9(11),12-dien-3-ol
AKOS032962416
FS-9192
(3)-Oleana-9(11),12-dien-3-ol; 3-Hydroxyolean-9(11),12-diene; 3-Hydroxyoleana-9(11),12-diene; Olean-9(11),12-dien-3-ol; Oleana-9(11),12-dien-3-ol

2D Structure

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2D Structure of 9(11),12-Oleanadien-3-ol

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 + 0.6760 67.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5374 53.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9248 92.48%
OATP1B3 inhibitior + 0.9680 96.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8119 81.19%
P-glycoprotein inhibitior - 0.6954 69.54%
P-glycoprotein substrate - 0.8687 86.87%
CYP3A4 substrate + 0.6247 62.47%
CYP2C9 substrate - 0.6727 67.27%
CYP2D6 substrate - 0.7472 74.72%
CYP3A4 inhibition - 0.8699 86.99%
CYP2C9 inhibition - 0.7983 79.83%
CYP2C19 inhibition - 0.6636 66.36%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition - 0.7746 77.46%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9338 93.38%
Skin irritation + 0.6645 66.45%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3942 39.42%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation + 0.6420 64.20%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6800 68.00%
Acute Oral Toxicity (c) III 0.8299 82.99%
Estrogen receptor binding + 0.8295 82.95%
Androgen receptor binding + 0.7069 70.69%
Thyroid receptor binding + 0.7474 74.74%
Glucocorticoid receptor binding + 0.8505 85.05%
Aromatase binding + 0.6869 68.69%
PPAR gamma + 0.5807 58.07%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9875 98.75%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.32% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.64% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.63% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.35% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.27% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.23% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 81.84% 98.95%

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.
Celastrus hypoleucus
Launaea arborescens
Phyllanthus flexuosus

Cross-Links

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PubChem 13918528
LOTUS LTS0151466
wikiData Q104998339