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10-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 9a0a09b2-9e57-4cfc-80fe-59112296e607
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)OC8C(C(C(CO8)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)OC8C(C(C(CO8)O)O)O
InChI InChI=1S/C46H74O16/c1-22-35(61-37-33(53)30(50)25(48)19-57-37)32(52)34(54)38(59-22)62-36-31(51)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)
InChI Key CPNVGFSCVGEKRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O16
Molecular Weight 883.10 g/mol
Exact Mass 882.49768627 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8902 89.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8248 82.48%
P-glycoprotein inhibitior + 0.7509 75.09%
P-glycoprotein substrate - 0.5908 59.08%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6763 67.63%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7124 71.24%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6563 65.63%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding - 0.5634 56.34%
Glucocorticoid receptor binding + 0.6835 68.35%
Aromatase binding + 0.6648 66.48%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9411 94.11%

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 95.43% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.50% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.44% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.58% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.04% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.48% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.77% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.54% 91.07%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.40% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.19% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.35% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.02% 90.17%

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.
Clematis chinensis

Cross-Links

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PubChem 163041391
LOTUS LTS0122457
wikiData Q104967665