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(3R,3aR,5aS,6R,7aS,11aS,13aS,13bR)-6-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-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 6ed82c84-fa48-4ad0-b7a9-5514d555206c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,3aR,5aS,6R,7aS,11aS,13aS,13bR)-6-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-one
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CC(=O)C4=C3C(CC5C4(CCCC5(C)C)C)O)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC(=O)C4=C3[C@@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)C
InChI InChI=1S/C30H48O2/c1-18(2)19-10-11-22-27(19,5)14-15-29(7)25-20(31)16-23-26(3,4)12-9-13-28(23,6)24(25)21(32)17-30(22,29)8/h18-20,22-23,31H,9-17H2,1-8H3/t19-,20-,22-,23+,27-,28+,29-,30+/m1/s1
InChI Key DQIBYTRWFOXZQY-PWYKOZPUSA-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 8.00
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,6R,7aS,11aS,13aS,13bR)-6-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-12-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 + 0.6470 64.70%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6904 69.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8963 89.63%
OATP1B3 inhibitior + 0.9785 97.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior + 0.7804 78.04%
P-glycoprotein inhibitior - 0.5627 56.27%
P-glycoprotein substrate - 0.6869 68.69%
CYP3A4 substrate + 0.6573 65.73%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.9150 91.50%
CYP2C9 inhibition - 0.9011 90.11%
CYP2C19 inhibition - 0.7228 72.28%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition - 0.6475 64.75%
CYP inhibitory promiscuity - 0.8190 81.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5109 51.09%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.8898 88.98%
Skin irritation + 0.7309 73.09%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.6244 62.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4845 48.45%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5334 53.34%
skin sensitisation + 0.5276 52.76%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7717 77.17%
Acute Oral Toxicity (c) III 0.8650 86.50%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.6998 69.98%
Thyroid receptor binding + 0.7001 70.01%
Glucocorticoid receptor binding + 0.8324 83.24%
Aromatase binding + 0.7406 74.06%
PPAR gamma + 0.5532 55.32%
Honey bee toxicity - 0.6921 69.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.69% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.79% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.15% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.02% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.93% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.92% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.78% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 87.92% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.55% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.52% 85.31%
CHEMBL340 P08684 Cytochrome P450 3A4 81.00% 91.19%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.00% 95.69%
CHEMBL221 P23219 Cyclooxygenase-1 80.97% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.51% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.04% 93.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.00% 91.03%

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.
There are no matching plants.

Cross-Links

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PubChem 45258783
LOTUS LTS0022252
wikiData Q104986960