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[3-Hydroxy-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate

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 37305780-eff2-4367-ab8c-d741b44ab6a0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3-hydroxy-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C5(CC4)C6(CCC(O6)(O5)C(C)(C)O)C)C)C)(C)C)O)C
SMILES (Isomeric) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C5(CC4)C6(CCC(O6)(O5)C(C)(C)O)C)C)C)(C)C)O)C
InChI InChI=1S/C32H52O6/c1-19(33)36-20-18-22-27(6)12-11-23(34)25(2,3)21(27)10-13-28(22,7)29(8)14-16-31(24(20)29)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-24,34-35H,10-18H2,1-9H3
InChI Key SVYLRWXAPACCMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O6
Molecular Weight 532.80 g/mol
Exact Mass 532.37638937 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9548 95.48%
Caco-2 - 0.6805 68.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7892 78.92%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.7986 79.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.7003 70.03%
P-glycoprotein inhibitior + 0.5865 58.65%
P-glycoprotein substrate - 0.7003 70.03%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.8756 87.56%
CYP2D6 inhibition - 0.9553 95.53%
CYP1A2 inhibition - 0.8055 80.55%
CYP2C8 inhibition + 0.5467 54.67%
CYP inhibitory promiscuity - 0.9657 96.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5635 56.35%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.5176 51.76%
Skin corrosion - 0.8926 89.26%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4880 48.80%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6381 63.81%
Acute Oral Toxicity (c) I 0.5934 59.34%
Estrogen receptor binding + 0.6979 69.79%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.7322 73.22%
Aromatase binding + 0.7798 77.98%
PPAR gamma + 0.6975 69.75%
Honey bee toxicity - 0.5907 59.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9424 94.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.80% 97.25%
CHEMBL204 P00734 Thrombin 92.51% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.46% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.12% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.87% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.95% 94.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.99% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.22% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.15% 95.38%
CHEMBL1914 P06276 Butyrylcholinesterase 84.75% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.35% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.23% 96.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.30% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.10% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.05% 91.03%
CHEMBL5028 O14672 ADAM10 82.91% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.87% 94.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.77% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.43% 97.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.17% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.65% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.38% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.24% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.75% 96.77%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.30% 98.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.10% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.06% 92.94%

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.
Cleome africana

Cross-Links

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PubChem 85244934
LOTUS LTS0147456
wikiData Q105262540