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10-[3-[4-[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 ed47317c-8a49-42da-ac60-50c659a9b2c6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)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)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C58H94O26/c1-24-34(63)45(83-47-40(69)37(66)30(22-76-47)80-48-42(71)39(68)44(29(20-60)79-48)82-49-41(70)38(67)36(65)28(19-59)78-49)43(72)50(77-24)84-46-35(64)27(62)21-75-51(46)81-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,52(73)74)17-15-56(25,57)6/h8,24,26-51,59-72H,9-23H2,1-7H3,(H,73,74)
InChI Key OZUBSUVGOLYHRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O26
Molecular Weight 1207.30 g/mol
Exact Mass 1206.60333310 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.37
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 - 0.8718 87.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8195 81.95%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9278 92.78%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.5183 51.83%
CYP3A4 substrate + 0.7392 73.92%
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 + 0.7641 76.41%
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 - 0.8993 89.93%
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 + 0.7977 79.77%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8815 88.15%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding + 0.6090 60.90%
Glucocorticoid receptor binding + 0.7680 76.80%
Aromatase binding + 0.6726 67.26%
PPAR gamma + 0.8255 82.55%
Honey bee toxicity - 0.6620 66.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5450 54.50%
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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.55% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.09% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.20% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.61% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.15% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.17% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.49% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.72% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.53% 96.77%
CHEMBL5028 O14672 ADAM10 83.99% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.50% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.53% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.50% 95.50%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.60% 91.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.88% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.65% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.10% 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.
Clematis chinensis
Clematis tibetana

Cross-Links

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PubChem 163027029
LOTUS LTS0257394
wikiData Q105204106