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10-[4-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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 91b78c17-8090-49b7-9da5-5e2144f053df
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC3C(C(C(CO3)O)O)O)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C59H96O29/c1-54(2)11-13-59(53(77)78)14-12-57(5)23(24(59)15-54)7-8-32-55(3)16-25(65)47(56(4,22-64)31(55)9-10-58(32,57)6)88-52-42(76)46(36(70)29(19-62)82-52)86-49-39(73)37(71)43(30(20-63)83-49)84-50-41(75)45(35(69)28(18-61)80-50)87-51-40(74)44(34(68)27(17-60)81-51)85-48-38(72)33(67)26(66)21-79-48/h7,24-52,60-76H,8-22H2,1-6H3,(H,77,78)
InChI Key JPEVIPMYZLEJNP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O29
Molecular Weight 1269.40 g/mol
Exact Mass 1268.60372702 g/mol
Topological Polar Surface Area (TPSA) 474.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -5.06
H-Bond Acceptor 28
H-Bond Donor 18
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-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 - 0.8698 86.98%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9339 93.39%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate - 0.5671 56.71%
CYP3A4 substrate + 0.7142 71.42%
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 + 0.6956 69.56%
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 - 0.8990 89.90%
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 + 0.8153 81.53%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8342 83.42%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.5609 56.09%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.7413 74.13%
Aromatase binding + 0.6588 65.88%
PPAR gamma + 0.8125 81.25%
Honey bee toxicity - 0.7319 73.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6050 60.50%
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 98.59% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.61% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.52% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.21% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.59% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.78% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.70% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.48% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.27% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.65% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.03% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.39% 93.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.89% 87.67%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.54% 92.78%

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.
Caryocar villosum

Cross-Links

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PubChem 73071323
LOTUS LTS0143355
wikiData Q105132685