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1,10,16-Trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

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 823649e4-5a9f-4e21-8f9f-1a65d77b252e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)O)C)O
SMILES (Isomeric) CC1=CCC(OC1=O)C(C)C2(CCC3(C4CC(C5C(=CC4(CC3C2=C)O)C=CC(=O)OC5(C)C)O)C)O
InChI InChI=1S/C30H40O7/c1-16-7-9-22(36-26(16)33)18(3)30(35)12-11-28(6)20(17(30)2)15-29(34)14-19-8-10-24(32)37-27(4,5)25(19)21(31)13-23(28)29/h7-8,10,14,18,20-23,25,31,34-35H,2,9,11-13,15H2,1,3-6H3
InChI Key YMROIYYFBRDJOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O7
Molecular Weight 512.60 g/mol
Exact Mass 512.27740361 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,10,16-Trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 - 0.7551 75.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7875 78.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior - 0.2354 23.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5853 58.53%
BSEP inhibitior + 0.8924 89.24%
P-glycoprotein inhibitior + 0.5983 59.83%
P-glycoprotein substrate + 0.6253 62.53%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9076 90.76%
CYP3A4 inhibition - 0.7459 74.59%
CYP2C9 inhibition - 0.8404 84.04%
CYP2C19 inhibition - 0.9278 92.78%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.8160 81.60%
CYP2C8 inhibition + 0.4863 48.63%
CYP inhibitory promiscuity - 0.9669 96.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5600 56.00%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9398 93.98%
Skin irritation + 0.5788 57.88%
Skin corrosion - 0.9077 90.77%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7394 73.94%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7544 75.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7418 74.18%
Acute Oral Toxicity (c) I 0.5190 51.90%
Estrogen receptor binding + 0.7566 75.66%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding + 0.5541 55.41%
Glucocorticoid receptor binding + 0.7179 71.79%
Aromatase binding + 0.6849 68.49%
PPAR gamma - 0.5098 50.98%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9946 99.46%

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 97.46% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.41% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.34% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.67% 85.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.29% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.29% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.96% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.29% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.58% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 85.81% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.51% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 84.97% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.60% 96.47%
CHEMBL4208 P20618 Proteasome component C5 80.80% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.64% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.59% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 80.36% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.01% 96.09%

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.
Kadsura coccinea
Kadsura heteroclita

Cross-Links

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PubChem 73041608
LOTUS LTS0004229
wikiData Q105350699