(3beta)-13,28-Epoxyurs-11-en-3-ol

Details

Top
Internal ID 52cfbc95-88f5-4c02-ba6d-9d965854f983
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol
SMILES (Canonical) CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3)C)O)(C)C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3)(CC[C@@H](C6(C)C)O)C)C)C
InChI InChI=1S/C30H48O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-24,31H,8-9,11-14,16-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26+,27-,28+,29-,30+/m1/s1
InChI Key IHYMCZXESXXHQU-BIGADOPWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 7.40
Atomic LogP (AlogP) 7.01
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
DTXSID901305818
(3beta)-13,28-Epoxyurs-11-en-3-ol
35959-06-9

2D Structure

Top
2D Structure of (3beta)-13,28-Epoxyurs-11-en-3-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.5500 55.00%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5593 55.93%
OATP2B1 inhibitior - 0.7208 72.08%
OATP1B1 inhibitior + 0.8975 89.75%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.7009 70.09%
P-glycoprotein inhibitior - 0.7052 70.52%
P-glycoprotein substrate - 0.6959 69.59%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7226 72.26%
CYP3A4 inhibition - 0.8525 85.25%
CYP2C9 inhibition - 0.7441 74.41%
CYP2C19 inhibition - 0.6283 62.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.7224 72.24%
CYP2C8 inhibition - 0.5718 57.18%
CYP inhibitory promiscuity - 0.8518 85.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5809 58.09%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9455 94.55%
Skin irritation - 0.6703 67.03%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7535 75.35%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.6999 69.99%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8371 83.71%
Acute Oral Toxicity (c) III 0.6960 69.60%
Estrogen receptor binding + 0.8384 83.84%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.6944 69.44%
Glucocorticoid receptor binding + 0.8131 81.31%
Aromatase binding + 0.7321 73.21%
PPAR gamma + 0.6064 60.64%
Honey bee toxicity - 0.7844 78.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9546 95.46%

Targets

Top

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 93.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.84% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.96% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.99% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.45% 82.69%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.89% 85.30%
CHEMBL2581 P07339 Cathepsin D 82.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL1871 P10275 Androgen Receptor 81.56% 96.43%
CHEMBL325 Q13547 Histone deacetylase 1 81.53% 95.92%
CHEMBL221 P23219 Cyclooxygenase-1 80.51% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.43% 97.25%

Plants that contains it

Top
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.
Microtropis fokienensis

Cross-Links

Top
PubChem 44559120
NPASS NPC122805
LOTUS LTS0014775
wikiData Q105113314