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10-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-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 f7b33a2d-ec0f-48ba-9bb5-91aa4bfaa9f9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-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(CC7O)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7O)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
InChI InChI=1S/C46H74O17/c1-21-30(51)35(62-37-33(54)31(52)24(48)18-58-37)34(55)38(60-21)63-36-32(53)25(49)19-59-39(36)61-29-11-12-42(4)26(43(29,5)20-47)10-13-45(7)27(42)9-8-22-23-16-41(2,3)17-28(50)46(23,40(56)57)15-14-44(22,45)6/h8,21,23-39,47-55H,9-20H2,1-7H3,(H,56,57)
InChI Key HXDXFXTXWMYTPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O17
Molecular Weight 899.10 g/mol
Exact Mass 898.49260089 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 16
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 10-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-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 - 0.8916 89.16%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7828 78.28%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.5278 52.78%
CYP3A4 substrate + 0.7235 72.35%
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 + 0.7013 70.13%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7167 71.67%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8000 80.00%
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 - 0.6906 69.06%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7965 79.65%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding - 0.5831 58.31%
Glucocorticoid receptor binding + 0.6957 69.57%
Aromatase binding + 0.6553 65.53%
PPAR gamma + 0.7821 78.21%
Honey bee toxicity - 0.7672 76.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5550 55.50%
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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.24% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.84% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.79% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.46% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.83% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.76% 93.00%
CHEMBL5028 O14672 ADAM10 84.93% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.40% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.06% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.84% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.17% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.13% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.03% 91.65%
CHEMBL340 P08684 Cytochrome P450 3A4 82.77% 91.19%
CHEMBL2581 P07339 Cathepsin D 81.38% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.15% 95.17%

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.
Kalopanax septemlobus

Cross-Links

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PubChem 15625358
LOTUS LTS0273406
wikiData Q105034942