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10-[4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a,14a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-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 86a66a9f-e597-43f7-8090-c9dccb6b2649
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a,14a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CCC5(C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)C)O)OC7C(C(C(CO7)OC8C(C(CC(O8)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CCC5(C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)C)O)OC7C(C(C(CO7)OC8C(C(CC(O8)CO)O)O)O)O)O
InChI InChI=1S/C48H80O15/c1-24-32(51)37(63-38-35(54)34(53)27(23-58-38)61-39-33(52)26(50)20-25(22-49)60-39)36(55)40(59-24)62-31-12-13-44(6)28(43(31,4)5)10-14-45(7)29(44)11-15-46(8)30-21-42(2,3)16-18-48(30,41(56)57)19-17-47(45,46)9/h24-40,49-55H,10-23H2,1-9H3,(H,56,57)
InChI Key YIKLKAHEVZFFIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O15
Molecular Weight 897.10 g/mol
Exact Mass 896.54972184 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a,14a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-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 - 0.4664 46.64%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7843 78.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7892 78.92%
OATP1B3 inhibitior + 0.7883 78.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5080 50.80%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.5263 52.63%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9035 90.35%
CYP2C19 inhibition - 0.9057 90.57%
CYP2D6 inhibition - 0.9636 96.36%
CYP1A2 inhibition - 0.9040 90.40%
CYP2C8 inhibition + 0.7175 71.75%
CYP inhibitory promiscuity - 0.9854 98.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7016 70.16%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7265 72.65%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6980 69.80%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8709 87.09%
skin sensitisation - 0.9303 93.03%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7905 79.05%
Acute Oral Toxicity (c) III 0.5442 54.42%
Estrogen receptor binding + 0.7880 78.80%
Androgen receptor binding + 0.7414 74.14%
Thyroid receptor binding - 0.5806 58.06%
Glucocorticoid receptor binding + 0.6591 65.91%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.7605 76.05%
Honey bee toxicity - 0.6375 63.75%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8193 81.93%

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 97.87% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.71% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.64% 97.36%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 90.30% 91.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.04% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.78% 92.98%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.08% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.32% 91.07%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 85.49% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.92% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.86% 92.94%
CHEMBL5028 O14672 ADAM10 84.35% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.31% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.20% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 83.64% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.52% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.94% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.84% 99.23%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.66% 92.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.13% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.32% 92.50%

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 grata

Cross-Links

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PubChem 162857641
LOTUS LTS0119049
wikiData Q105348881