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10-[3-[4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 9ca3f927-563a-4889-934e-4ddcc3d7544a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(CO9)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(CO9)O)O)O)O)O)O
InChI InChI=1S/C51H82O19/c1-23-32(54)39(69-42-37(59)35(57)28(22-65-42)67-41-36(58)33(55)26(52)20-63-41)38(60)43(66-23)70-40-34(56)27(53)21-64-44(40)68-31-12-13-48(6)29(47(31,4)5)11-14-50(8)30(48)10-9-24-25-19-46(2,3)15-17-51(25,45(61)62)18-16-49(24,50)7/h9,23,25-44,52-60H,10-22H2,1-8H3,(H,61,62)
InChI Key GHOJMXTZBULZCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O19
Molecular Weight 999.20 g/mol
Exact Mass 998.54503038 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.8484 84.84%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8597 85.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6902 69.02%
OATP1B3 inhibitior - 0.3155 31.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.8700 87.00%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate - 0.5736 57.36%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9580 95.80%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8845 88.45%
CYP2C8 inhibition + 0.7098 70.98%
CYP inhibitory promiscuity - 0.9770 97.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5925 59.25%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.6042 60.42%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7505 75.05%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8654 86.54%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7238 72.38%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7149 71.49%
Aromatase binding + 0.6758 67.58%
PPAR gamma + 0.8083 80.83%
Honey bee toxicity - 0.6928 69.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5795 57.95%
Fish aquatic toxicity + 0.9653 96.53%

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 97.45% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.07% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.23% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 93.09% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.32% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.14% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.51% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.76% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.42% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.82% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.21% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.94% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.38% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.48% 90.71%

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.
Heptapleurum arboricola

Cross-Links

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PubChem 73035201
LOTUS LTS0242246
wikiData Q105008640