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10-[3-[5-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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 5a91928a-d42b-42b9-9847-1bfb6a6d3d17
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[5-[5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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)
SMILES (Isomeric)
InChI InChI=1S/C58H94O26/c1-24-34(64)45(83-47-39(69)35(65)27(62)21-75-47)42(72)50(77-24)82-44-30(20-60)78-48(40(70)37(44)67)81-43-29(19-59)79-49(41(71)38(43)68)84-46-36(66)28(63)22-76-51(46)80-33-11-12-54(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 MGDWFLTXMSXXER-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 -2.20
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-[5-[5-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-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 - 0.8723 87.23%
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 + 0.8377 83.77%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9023 90.23%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate - 0.5475 54.75%
CYP3A4 substrate + 0.7304 73.04%
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 + 0.7118 71.18%
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 - 0.8991 89.91%
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 + 0.8024 80.24%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8187 81.87%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8171 81.71%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6022 60.22%
Glucocorticoid receptor binding + 0.7618 76.18%
Aromatase binding + 0.6595 65.95%
PPAR gamma + 0.8228 82.28%
Honey bee toxicity - 0.7041 70.41%
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 96.75% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.41% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.39% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.73% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.59% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.91% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.53% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.09% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.30% 86.92%
CHEMBL2581 P07339 Cathepsin D 80.00% 98.95%

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.
Cephalaria transsylvanica

Cross-Links

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PubChem 162887185
LOTUS LTS0178010
wikiData Q105163251