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2',3',16-Trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-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 4989626e-cd46-4370-8ebb-e12245c851f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2',3',16-trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-one
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3C(=O)CC5C4(CCC(C5)O)C)C)OC16CC(C(O6)(C)O)(C(C)C)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3C(=O)CC5C4(CCC(C5)O)C)C)OC16CC(C(O6)(C)O)(C(C)C)O
InChI InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3
InChI Key XQZFXRHLMVBGSW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O6
Molecular Weight 490.70 g/mol
Exact Mass 490.32943918 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.04
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2',3',16-Trihydroxy-2',7,9,13-tetramethyl-3'-propan-2-ylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-20-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9562 95.62%
Caco-2 - 0.6821 68.21%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8738 87.38%
OATP1B3 inhibitior + 0.8395 83.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.6347 63.47%
P-glycoprotein inhibitior - 0.4886 48.86%
P-glycoprotein substrate - 0.5118 51.18%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8423 84.23%
CYP3A4 inhibition - 0.7982 79.82%
CYP2C9 inhibition - 0.9014 90.14%
CYP2C19 inhibition - 0.8586 85.86%
CYP2D6 inhibition - 0.9682 96.82%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition - 0.6771 67.71%
CYP inhibitory promiscuity - 0.9823 98.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5240 52.40%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9367 93.67%
Skin irritation + 0.5487 54.87%
Skin corrosion - 0.8761 87.61%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4828 48.28%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7867 78.67%
Acute Oral Toxicity (c) I 0.3783 37.83%
Estrogen receptor binding + 0.7453 74.53%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding + 0.6231 62.31%
Glucocorticoid receptor binding + 0.8104 81.04%
Aromatase binding + 0.8061 80.61%
PPAR gamma + 0.5698 56.98%
Honey bee toxicity - 0.7067 70.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9674 96.74%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.84% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.55% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.51% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.79% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.14% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 88.92% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.08% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.43% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.73% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL238 Q01959 Dopamine transporter 84.43% 95.88%
CHEMBL4072 P07858 Cathepsin B 83.20% 93.67%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.16% 86.00%
CHEMBL2581 P07339 Cathepsin D 82.96% 98.95%
CHEMBL1871 P10275 Androgen Receptor 82.60% 96.43%
CHEMBL204 P00734 Thrombin 82.22% 96.01%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.11% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.65% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.45% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.02% 97.14%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.96% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.20% 100.00%

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.
Linzia glabra

Cross-Links

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PubChem 85089757
LOTUS LTS0130864
wikiData Q105003916