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(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-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 00c2f25c-8dc9-4c7c-9180-57f21ebc73d3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H72O13/c1-22-28(46)29(47)31(49)34(53-22)56-33-23(20-44)54-35(32(50)30(33)48)55-27-11-12-38(4)24(39(27,5)21-45)9-13-40(6)25(38)10-14-41(7)26-19-37(2,3)15-17-43(26,36(51)52)18-16-42(40,41)8/h22-35,44-50H,9-21H2,1-8H3,(H,51,52)/t22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,38-,39-,40+,41+,42-,43-/m0/s1
InChI Key STXDSCYYKKEUSA-MSZOOXPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O13
Molecular Weight 797.00 g/mol
Exact Mass 796.49729235 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-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 - 0.5425 54.25%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8284 82.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.8017 80.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5334 53.34%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate - 0.7053 70.53%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.9566 95.66%
CYP2C9 inhibition - 0.8889 88.89%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9640 96.40%
CYP1A2 inhibition - 0.8886 88.86%
CYP2C8 inhibition + 0.5719 57.19%
CYP inhibitory promiscuity - 0.9737 97.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6973 69.73%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.7674 76.74%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7033 70.33%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9209 92.09%
skin sensitisation - 0.9363 93.63%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.6377 63.77%
Acute Oral Toxicity (c) III 0.5921 59.21%
Estrogen receptor binding + 0.7130 71.30%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding - 0.6324 63.24%
Glucocorticoid receptor binding + 0.6197 61.97%
Aromatase binding + 0.6775 67.75%
PPAR gamma + 0.7243 72.43%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8720 87.20%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.37% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.63% 97.36%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.64% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.40% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.41% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.37% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.46% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.16% 91.83%
CHEMBL5255 O00206 Toll-like receptor 4 81.62% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.51% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.24% 91.07%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.92% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.83% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%

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 162997992
LOTUS LTS0059739
wikiData Q105260654