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Reveromycin C

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 0aaa0aa6-e739-4d6e-b2bc-613927b26fdb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
InChI Key NDQHXHWOEDTFCC-UHWSPUDNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O11
Molecular Weight 674.80 g/mol
Exact Mass 674.36661253 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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144860-69-5
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
Butanedioic acid, 1-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethyl-2,4,8-nonatrien-1-yl]-2-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undec-3-yl] ester
Q57903549

2D Structure

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2D Structure of Reveromycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9574 95.74%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8523 85.23%
OATP2B1 inhibitior + 0.5675 56.75%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior + 0.8018 80.18%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9467 94.67%
P-glycoprotein inhibitior + 0.8049 80.49%
P-glycoprotein substrate + 0.6884 68.84%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.9028 90.28%
CYP3A4 inhibition - 0.8304 83.04%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.9272 92.72%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.9546 95.46%
CYP2C8 inhibition + 0.6361 63.61%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6882 68.82%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.6027 60.27%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5057 50.57%
skin sensitisation - 0.7548 75.48%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7934 79.34%
Acute Oral Toxicity (c) III 0.5317 53.17%
Estrogen receptor binding + 0.8485 84.85%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding + 0.5873 58.73%
Glucocorticoid receptor binding + 0.8277 82.77%
Aromatase binding + 0.6413 64.13%
PPAR gamma + 0.7256 72.56%
Honey bee toxicity - 0.6845 68.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9803 98.03%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.25% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.09% 96.47%
CHEMBL236 P41143 Delta opioid receptor 90.74% 99.35%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.27% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 89.07% 89.63%
CHEMBL340 P08684 Cytochrome P450 3A4 88.35% 91.19%
CHEMBL2061 P19793 Retinoid X receptor alpha 88.20% 91.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.19% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.16% 96.61%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.73% 97.86%
CHEMBL3776 Q14790 Caspase-8 86.55% 97.06%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.02% 97.25%
CHEMBL1870 P28702 Retinoid X receptor beta 85.60% 95.00%
CHEMBL2581 P07339 Cathepsin D 85.38% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.29% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.16% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.90% 86.33%
CHEMBL233 P35372 Mu opioid receptor 83.52% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.52% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.05% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.62% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.54% 97.09%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.38% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.27% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

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 52914812
LOTUS LTS0195039
wikiData Q57903549