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4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-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 9002dca9-9369-48b0-b077-a1a9a85b436c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(C1)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(C1)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C52H82O23/c1-48(2)15-22-21(23(16-48)43(67)75-46-37(63)34(60)33(59)27(17-53)70-46)9-13-51(5)24(22)7-8-29-49(3)12-11-30(50(4,20-54)28(49)10-14-52(29,51)6)71-47-40(73-45-36(62)32(58)26(56)19-69-45)38(64)39(41(74-47)42(65)66)72-44-35(61)31(57)25(55)18-68-44/h7,21-23,25-41,44-47,53-64H,8-20H2,1-6H3,(H,65,66)
InChI Key BUAUZVWHAWJEOO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O23
Molecular Weight 1075.20 g/mol
Exact Mass 1074.52468886 g/mol
Topological Polar Surface Area (TPSA) 371.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.84
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-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 + 0.7601 76.01%
Caco-2 - 0.8832 88.32%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8018 80.18%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8904 89.04%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.5124 51.24%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7763 77.63%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7504 75.04%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7091 70.91%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6825 68.25%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7975 79.75%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.5145 51.45%
Glucocorticoid receptor binding + 0.7535 75.35%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.8076 80.76%
Honey bee toxicity - 0.6547 65.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9585 95.85%

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 97.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.66% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.77% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.18% 93.00%
CHEMBL237 P41145 Kappa opioid receptor 87.05% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.63% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL5028 O14672 ADAM10 84.39% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.38% 97.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.32% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.52% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.36% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 81.37% 92.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.65% 87.67%
CHEMBL226 P30542 Adenosine A1 receptor 80.62% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.23% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.07% 86.33%

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.
Climacoptera turcomanica

Cross-Links

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PubChem 163103588
LOTUS LTS0246055
wikiData Q104945997