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(6Z,14Z)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

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 ba1b8cfa-7f6b-44dd-85d6-b946cb54d42b
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (6Z,14Z)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11-,13-10-/t17?,18?,19-,20?,21-,22?,23?,24+,27-,28-,29?,30?,31-,32-,33+,34-,35?/m1/s1
InChI Key KLGADJPDTCIJLO-KRIMCOJUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O14
Molecular Weight 700.80 g/mol
Exact Mass 700.36700646 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6Z,14Z)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8923 89.23%
Caco-2 - 0.8443 84.43%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6576 65.76%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.8600 86.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6966 69.66%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6431 64.31%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8986 89.86%
CYP3A4 inhibition - 0.8517 85.17%
CYP2C9 inhibition - 0.9240 92.40%
CYP2C19 inhibition - 0.9398 93.98%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.9253 92.53%
CYP2C8 inhibition + 0.5166 51.66%
CYP inhibitory promiscuity - 0.9720 97.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6148 61.48%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7372 73.72%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4658 46.58%
Micronuclear - 0.5741 57.41%
Hepatotoxicity + 0.5858 58.58%
skin sensitisation - 0.8208 82.08%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9293 92.93%
Acute Oral Toxicity (c) III 0.4857 48.57%
Estrogen receptor binding + 0.6611 66.11%
Androgen receptor binding - 0.5193 51.93%
Thyroid receptor binding - 0.5692 56.92%
Glucocorticoid receptor binding + 0.6725 67.25%
Aromatase binding + 0.5489 54.89%
PPAR gamma + 0.6107 61.07%
Honey bee toxicity - 0.6478 64.78%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7779 77.79%

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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.70% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.30% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.86% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.30% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.47% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.59% 86.33%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.99% 91.07%
CHEMBL2581 P07339 Cathepsin D 83.65% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.77% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 81.74% 97.78%
CHEMBL3401 O75469 Pregnane X receptor 81.63% 94.73%
CHEMBL1871 P10275 Androgen Receptor 81.29% 96.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.00% 97.33%

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 101281338
LOTUS LTS0185468
wikiData Q105142602