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Talaroconvolutin D

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 3cb0eaf2-6ae0-4a25-8016-8917348c6124
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 6-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-b]pyrrol-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H49NO5/c1-9-20(2)16-22(4)27-23(5)18-34(8)17-21(3)10-15-26(34)28(27)30(38)29-31-35(36-32(29)39,41-33(6,7)40-31)19-24-11-13-25(37)14-12-24/h11-14,16,18,20-21,26-29,31,37H,9-10,15,17,19H2,1-8H3,(H,36,39)/b22-16+/t20?,21-,26+,27-,28+,29?,31?,34+,35?/m0/s1
InChI Key QHDBOFOXZOOICM-ZSXAJSSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO5
Molecular Weight 563.80 g/mol
Exact Mass 563.36107366 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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6-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-b]pyrrol-5-one
6-((1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-((E)-4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl)-3a-((4-hydroxyphenyl)methyl)-2,2-dimethyl-6,6a-dihydro-4H-(1,3)dioxolo(4,5-b)pyrrol-5-one
RefChem:187239
273199-45-4
CHEMBL509661
CHEBI:225681

2D Structure

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2D Structure of Talaroconvolutin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.7481 74.81%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4962 49.62%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.7811 78.11%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6072 60.72%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.8342 83.42%
P-glycoprotein substrate + 0.7382 73.82%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate + 0.6025 60.25%
CYP2D6 substrate - 0.8416 84.16%
CYP3A4 inhibition + 0.6088 60.88%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.7719 77.19%
CYP2D6 inhibition - 0.9030 90.30%
CYP1A2 inhibition - 0.7929 79.29%
CYP2C8 inhibition + 0.7095 70.95%
CYP inhibitory promiscuity - 0.5756 57.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4396 43.96%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9271 92.71%
Skin irritation - 0.7218 72.18%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7148 71.48%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.7944 79.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6538 65.38%
Acute Oral Toxicity (c) III 0.5619 56.19%
Estrogen receptor binding + 0.7618 76.18%
Androgen receptor binding + 0.7873 78.73%
Thyroid receptor binding + 0.6400 64.00%
Glucocorticoid receptor binding + 0.8355 83.55%
Aromatase binding + 0.7044 70.44%
PPAR gamma + 0.7732 77.32%
Honey bee toxicity - 0.7335 73.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9869 98.69%

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 98.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.68% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.62% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.58% 90.08%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.52% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.70% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.57% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.54% 90.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.22% 94.80%
CHEMBL2535 P11166 Glucose transporter 88.04% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.60% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.53% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.19% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.66% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.65% 97.28%
CHEMBL3401 O75469 Pregnane X receptor 85.66% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.18% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.49% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.32% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.10% 83.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.02% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 80.67% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.30% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.03% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10816760
LOTUS LTS0205817
wikiData Q77510763