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10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 e926515b-e505-4783-ba38-ef98af4a29ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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/C64H104O30/c1-25-36(70)40(74)43(77)53(85-25)93-50-46(80)56(88-32(21-66)48(50)91-54-44(78)41(75)47(31(20-65)87-54)90-52-42(76)38(72)29(68)22-83-52)92-49-37(71)26(2)86-55(45(49)79)94-51-39(73)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29+,30-,31+,32+,33?,34?,35?,36+,37-,38-,39-,40+,41+,42+,43+,44?,45+,46+,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,60?,61?,62?,63?,64?/m0/s1
InChI Key ZCTIBYKHCKBEAP-BXJMXZPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H104O30
Molecular Weight 1353.50 g/mol
Exact Mass 1352.66124190 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -3.52
H-Bond Acceptor 29
H-Bond Donor 17
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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 - 0.8668 86.68%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8411 84.11%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9335 93.35%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7342 73.42%
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 + 0.7391 73.91%
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 - 0.8980 89.80%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7903 79.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8615 86.15%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.7773 77.73%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5750 57.50%
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 97.19% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.09% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.52% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.50% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.04% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL5028 O14672 ADAM10 81.19% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11968864
NPASS NPC70779