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6-[[9-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 38bd07cf-e0ac-49d3-a5d0-346a20a86d35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[[9-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C64H100O32/c1-23-35(69)48(92-55-45(79)40(74)37(71)29(18-65)88-55)47(81)57(87-23)94-50-39(73)31(90-54-44(78)36(70)28(68)20-85-54)21-86-58(50)96-53(84)26-17-60(2,3)16-25-24(26)10-14-63(6)27(25)8-9-33-61(4)13-12-34(62(5,22-67)32(61)11-15-64(33,63)7)91-59-51(43(77)42(76)49(93-59)52(82)83)95-56-46(80)41(75)38(72)30(19-66)89-56/h8,22-26,28-51,54-59,65-66,68-81H,9-21H2,1-7H3,(H,82,83)
InChI Key PAIYWJACOOPBDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H100O32
Molecular Weight 1381.50 g/mol
Exact Mass 1380.6197710 g/mol
Topological Polar Surface Area (TPSA) 506.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -4.95
H-Bond Acceptor 31
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 6-[[9-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 - 0.8671 86.71%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7666 76.66%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.6463 64.63%
CYP3A4 substrate + 0.7454 74.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
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 + 0.8257 82.57%
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 - 0.8978 89.78%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7763 77.63%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8091 80.91%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9133 91.33%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7190 71.90%
Androgen receptor binding + 0.7616 76.16%
Thyroid receptor binding + 0.6612 66.12%
Glucocorticoid receptor binding + 0.8025 80.25%
Aromatase binding + 0.6680 66.80%
PPAR gamma + 0.8198 81.98%
Honey bee toxicity - 0.6159 61.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5755 57.55%
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 98.39% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.58% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.38% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.81% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.42% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.69% 86.33%
CHEMBL5028 O14672 ADAM10 87.35% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.49% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 84.36% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 84.17% 92.98%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.78% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.56% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.40% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 80.98% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.76% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.47% 91.07%

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.
Luffa aegyptiaca

Cross-Links

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PubChem 162991373
LOTUS LTS0243574
wikiData Q105204551