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7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-(3,4,5-trimethoxybenzoyl)oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-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 6608c1b2-3519-4330-9e6c-b30f3ca7f020
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-(3,4,5-trimethoxybenzoyl)oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C)C
InChI InChI=1S/C51H74O17/c1-46(2)20-27-26-10-11-33-48(5)14-13-34(67-44-41(38(56)37(55)31(22-52)65-44)68-43-39(57)36(54)28(53)23-64-43)47(3,4)32(48)12-15-49(33,6)51(26)19-25(51)18-50(27,45(59)60)21-35(46)66-42(58)24-16-29(61-7)40(63-9)30(17-24)62-8/h10,16-17,25,27-28,31-39,41,43-44,52-57H,11-15,18-23H2,1-9H3,(H,59,60)
InChI Key SBNHOGAXBFZLIY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H74O17
Molecular Weight 959.10 g/mol
Exact Mass 958.49260089 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,6,6,10,17,17-hexamethyl-18-(3,4,5-trimethoxybenzoyl)oxyhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-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 + 0.8755 87.55%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7062 70.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7453 74.53%
OATP1B3 inhibitior + 0.7980 79.80%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior + 0.7562 75.62%
P-glycoprotein substrate + 0.5792 57.92%
CYP3A4 substrate + 0.7478 74.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.7473 74.73%
CYP2C9 inhibition - 0.7182 71.82%
CYP2C19 inhibition - 0.7544 75.44%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.7026 70.26%
CYP2C8 inhibition + 0.8202 82.02%
CYP inhibitory promiscuity - 0.9481 94.81%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7334 73.34%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.8018 80.18%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8939 89.39%
Acute Oral Toxicity (c) III 0.5112 51.12%
Estrogen receptor binding + 0.7664 76.64%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.7712 77.12%
Aromatase binding + 0.6535 65.35%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9834 98.34%

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
CHEMBL4302 P08183 P-glycoprotein 1 98.37% 92.98%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.38% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.98% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.10% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.64% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.22% 96.21%
CHEMBL4208 P20618 Proteasome component C5 87.76% 90.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.83% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.77% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.22% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.80% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.63% 100.00%
CHEMBL5028 O14672 ADAM10 84.48% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.58% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.56% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.77% 95.83%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.47% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%

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.
Verbesina virginica

Cross-Links

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PubChem 74941987
LOTUS LTS0262796
wikiData Q105249560