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[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,10,11-trihydroxy-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-carboxylate

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 6ab5b6fd-b64c-4c51-9d2c-ced068fd0a9a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,10,11-trihydroxy-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-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(CO3)(CO)O)O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6)C)C)O)(C)CO)O)O)C)(C)C)O)O)C)O)O)OC1C(C(C(CO1)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(CO3)(CO)O)O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6)C)C)O)(C)CO)O)O)C)(C)C)O)O)C)O)O)OC1C(C(C(CO1)O)O)O
InChI InChI=1S/C57H92O26/c1-23-38(79-45-35(67)32(64)29(62)18-74-45)34(66)36(68)46(77-23)80-39-24(2)78-47(37(69)40(39)81-49-44(71)57(73,21-59)22-76-49)82-41-33(65)30(63)19-75-48(41)83-50(72)56-13-11-51(3,4)15-26(56)25-9-10-31-52(5)16-28(61)43(70)53(6,20-58)42(52)27(60)17-55(31,8)54(25,7)12-14-56/h9,23-24,26-49,58-71,73H,10-22H2,1-8H3
InChI Key DDOKLTMCVQYJBB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H92O26
Molecular Weight 1193.30 g/mol
Exact Mass 1192.58768304 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -3.32
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8,10,11-trihydroxy-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-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8765 87.65%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.6424 64.24%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7378 73.78%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8093 80.93%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.4846 48.46%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7952 79.52%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.7837 78.37%
Aromatase binding + 0.6567 65.67%
PPAR gamma + 0.8293 82.93%
Honey bee toxicity - 0.6837 68.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9565 95.65%

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 98.96% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.48% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.45% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.77% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.79% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.70% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.85% 95.17%
CHEMBL2581 P07339 Cathepsin D 88.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.76% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.27% 92.98%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.43% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.89% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.34% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.94% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.62% 95.50%

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.
Sideroxylon foetidissimum

Cross-Links

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PubChem 162976843
LOTUS LTS0003096
wikiData Q104976670