3a,5a,5b,8,8,11a-Hexamethyl-1-(2-methyloxiran-2-yl)-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione

Details

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Internal ID 00d47761-1cc3-4fd4-aeb7-7df1e87161a1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3a,5a,5b,8,8,11a-hexamethyl-1-(2-methyloxiran-2-yl)-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(C(=O)C5)C6(CO6)C)C)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(C(=O)C5)C6(CO6)C)C)C)C)C
InChI InChI=1S/C30H46O3/c1-25(2)20-10-13-29(6)21(27(20,4)12-11-22(25)32)9-8-18-23-24(30(7)17-33-30)19(31)16-26(23,3)14-15-28(18,29)5/h18,20-21,23-24H,8-17H2,1-7H3
InChI Key XYMTUOZCBZSMBK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 46.70 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.62
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3a,5a,5b,8,8,11a-Hexamethyl-1-(2-methyloxiran-2-yl)-1,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-2,9-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.5076 50.76%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7814 78.14%
OATP2B1 inhibitior - 0.7265 72.65%
OATP1B1 inhibitior + 0.8925 89.25%
OATP1B3 inhibitior + 0.9769 97.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9086 90.86%
P-glycoprotein inhibitior - 0.4748 47.48%
P-glycoprotein substrate - 0.7634 76.34%
CYP3A4 substrate + 0.6614 66.14%
CYP2C9 substrate - 0.7896 78.96%
CYP2D6 substrate - 0.7729 77.29%
CYP3A4 inhibition - 0.8931 89.31%
CYP2C9 inhibition - 0.5991 59.91%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.9576 95.76%
CYP1A2 inhibition - 0.8029 80.29%
CYP2C8 inhibition + 0.4716 47.16%
CYP inhibitory promiscuity - 0.9276 92.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6160 61.60%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7006 70.06%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4079 40.79%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.7885 78.85%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6743 67.43%
Acute Oral Toxicity (c) III 0.4921 49.21%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.6308 63.08%
Glucocorticoid receptor binding + 0.8492 84.92%
Aromatase binding + 0.7079 70.79%
PPAR gamma + 0.6378 63.78%
Honey bee toxicity - 0.7244 72.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9750 97.50%

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 94.17% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.09% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.39% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.10% 93.04%
CHEMBL2581 P07339 Cathepsin D 88.76% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.29% 85.30%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.13% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.89% 96.38%
CHEMBL3524 P56524 Histone deacetylase 4 87.05% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.30% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 85.97% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.40% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.74% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.08% 97.25%
CHEMBL4302 P08183 P-glycoprotein 1 84.04% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.94% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL204 P00734 Thrombin 81.23% 96.01%

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 beddomei

Cross-Links

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PubChem 162917151
LOTUS LTS0159722
wikiData Q105344565