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6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-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 3de9ea28-01d1-42e6-9ff6-59365e7cf75e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-65)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-55-41(73)38(70)36(68)30(21-63)81-55)43(84-53-39(71)35(67)29(66)23-80-53)42(44(86-56)50(76)77)85-54-40(72)37(69)31(22-64)82-54/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)
InChI Key ODMMESXCJHEUDZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H96O27
Molecular Weight 1273.40 g/mol
Exact Mass 1272.61389778 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -1.27
H-Bond Acceptor 26
H-Bond Donor 14
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-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 + 0.8427 84.27%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7536 75.36%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9458 94.58%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.5479 54.79%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9259 92.59%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7440 74.40%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4689 46.89%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8974 89.74%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7137 71.37%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8084 80.84%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7613 76.13%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.6723 67.23%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.8095 80.95%
Aromatase binding + 0.6760 67.60%
PPAR gamma + 0.8090 80.90%
Honey bee toxicity - 0.6595 65.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9692 96.92%

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 99.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.58% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.82% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.03% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.88% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.21% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.44% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.97% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.44% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.15% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.45% 95.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.06% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.41% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.51% 97.09%
CHEMBL5028 O14672 ADAM10 81.99% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.99% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.63% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.48% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.15% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.05% 96.61%

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.
Pittosporum tobira

Cross-Links

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PubChem 85404723
LOTUS LTS0103762
wikiData Q105380188