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2-[2-[4,5-Dihydroxy-2-[[12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 ddf33214-bf3e-4c87-b7c1-98f01106072e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[4,5-dihydroxy-2-[[12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(C=C7C6(C8C(O8)C9(C7CC(CC9)(C)C)CO)C)O)C)C)C)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(C=C7C6(C8C(O8)C9(C7CC(CC9)(C)C)CO)C)O)C)C)C)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H78O17/c1-20-28(52)31(55)34(58)40(59-20)63-36-33(57)30(54)25(18-49)61-42(36)64-35-32(56)29(53)21(2)60-41(35)62-27-11-12-45(7)26(44(27,5)6)10-13-46(8)37(45)24(51)16-22-23-17-43(3,4)14-15-48(23,19-50)39-38(65-39)47(22,46)9/h16,20-21,23-42,49-58H,10-15,17-19H2,1-9H3
InChI Key JMEQHZUERYFNHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O17
Molecular Weight 927.10 g/mol
Exact Mass 926.52390102 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[4,5-Dihydroxy-2-[[12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.02,11.05,10.015,20.021,23]tricos-13-en-7-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6832 68.32%
Caco-2 - 0.8979 89.79%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7712 77.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7854 78.54%
OATP1B3 inhibitior - 0.2523 25.23%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.4560 45.60%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate - 0.6528 65.28%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.9639 96.39%
CYP2C9 inhibition - 0.7667 76.67%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.9283 92.83%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition + 0.6482 64.82%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6970 69.70%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7602 76.02%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6979 69.79%
skin sensitisation - 0.8575 85.75%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity - 0.8632 86.32%
Acute Oral Toxicity (c) III 0.6156 61.56%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7309 73.09%
Thyroid receptor binding - 0.5506 55.06%
Glucocorticoid receptor binding + 0.6707 67.07%
Aromatase binding + 0.6509 65.09%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.6408 64.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9506 95.06%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.57% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.04% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.32% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.50% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.62% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 84.16% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.13% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.85% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.43% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.87% 97.53%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.39% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.03% 99.17%

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.
Bupleurum rotundifolium

Cross-Links

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PubChem 162960758
LOTUS LTS0120018
wikiData Q105131328