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Hoyacarnoside O

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 ea0ebbb5-9dfb-4c1f-822f-7227b1a8fb29
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3R,8R,10S,11R,12R,13R,14S,17R)-17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
SMILES (Isomeric) CC1C(C(CC(O1)O[C@@H]2CC[C@]3(C4[C@H]([C@@H]([C@]5([C@@H](CC[C@]5([C@]4(CC=C3C2)O)O)C(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC)OC
InChI InChI=1S/C64H96O26/c1-29(66)38-20-23-64(74)62(38,8)57(90-58(72)35-16-14-13-15-17-35)55(83-34(6)67)56-61(7)21-19-37(24-36(61)18-22-63(56,64)73)84-43-25-39(75-9)50(30(2)79-43)86-44-26-40(76-10)51(31(3)80-44)87-45-27-41(77-11)52(32(4)81-45)88-60-49(71)54(78-12)53(33(5)82-60)89-59-48(70)47(69)46(68)42(28-65)85-59/h13-18,30-33,37-57,59-60,65,68-71,73-74H,19-28H2,1-12H3/t30?,31?,32?,33?,37-,38+,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56?,57+,59?,60?,61-,62-,63-,64+/m1/s1
InChI Key QJRVMRSNTLYPQD-NWPJNBSVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H96O26
Molecular Weight 1281.40 g/mol
Exact Mass 1280.61898316 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 26
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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246041-45-2

2D Structure

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2D Structure of Hoyacarnoside O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8556 85.56%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.8970 89.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7303 73.03%
BSEP inhibitior + 0.9791 97.91%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate + 0.7408 74.08%
CYP3A4 substrate + 0.7407 74.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8878 88.78%
CYP3A4 inhibition - 0.7046 70.46%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.7743 77.43%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.5166 51.66%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7719 77.19%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7223 72.23%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8392 83.92%
Acute Oral Toxicity (c) I 0.5623 56.23%
Estrogen receptor binding + 0.7298 72.98%
Androgen receptor binding + 0.7580 75.80%
Thyroid receptor binding + 0.6762 67.62%
Glucocorticoid receptor binding + 0.8014 80.14%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.8200 82.00%
Honey bee toxicity - 0.6433 64.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9677 96.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.77% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 92.60% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL5028 O14672 ADAM10 89.78% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.99% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.70% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.27% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.28% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.84% 95.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.48% 94.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.29% 85.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.17% 83.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.59% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.44% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.02% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.90% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 81.72% 97.79%
CHEMBL4208 P20618 Proteasome component C5 81.63% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.75% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.69% 94.23%

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.
Hoya carnosa

Cross-Links

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PubChem 133554253
LOTUS LTS0174790
wikiData Q105222835