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(3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d94a9099-7fbf-4550-b33c-359d260f28ef
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CCC4=C3C(=O)CC5C4(CCC(C5(C)C)O)C)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3C(=O)C[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C
InChI InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h18-19,22-24,32H,9-17H2,1-8H3/t19-,22-,23-,24+,27-,28-,29+,30-/m1/s1
InChI Key HBNLGTQOVULHNC-CZVBEYNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O2
Molecular Weight 440.70 g/mol
Exact Mass 440.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.35
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,9,10,11,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-6-one

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 + 0.6282 62.82%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7667 76.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8741 87.41%
OATP1B3 inhibitior + 0.9664 96.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7750 77.50%
BSEP inhibitior + 0.6299 62.99%
P-glycoprotein inhibitior - 0.5427 54.27%
P-glycoprotein substrate - 0.7926 79.26%
CYP3A4 substrate + 0.6451 64.51%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.9092 90.92%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.6684 66.84%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8949 89.49%
CYP2C8 inhibition - 0.7786 77.86%
CYP inhibitory promiscuity - 0.8262 82.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4935 49.35%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.8773 87.73%
Skin irritation + 0.6905 69.05%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4855 48.55%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6084 60.84%
skin sensitisation + 0.5166 51.66%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8238 82.38%
Acute Oral Toxicity (c) III 0.8213 82.13%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7209 72.09%
Thyroid receptor binding + 0.7266 72.66%
Glucocorticoid receptor binding + 0.8657 86.57%
Aromatase binding + 0.7595 75.95%
PPAR gamma + 0.6674 66.74%
Honey bee toxicity - 0.7017 70.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9890 98.90%

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
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.97% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.79% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.62% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.49% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.97% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.68% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.17% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 84.94% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.74% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.25% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.80% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.95% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.76% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.00% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.81% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.24% 85.11%

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.
Euphorbia maculata

Cross-Links

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PubChem 162870902
LOTUS LTS0231662
wikiData Q105025384