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Miophytocen B

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 75b2a7a5-7743-4cdd-9213-dc04ab7a03b7
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1R,2S,3R,6Z,8E,10R,14E,19R,23R,24R,26R)-1-hydroxy-10-[(1R)-1-hydroxyethyl]-2,14-dimethyl-22-methylidene-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14-triene-5,16-dione
SMILES (Canonical) CC1=CC(=O)OCC23CCC(=C)C4C2OC5CC(C3(C5(C4)O)C)OC(=O)C=CC=CC(OCC1)C(C)O
SMILES (Isomeric) C/C/1=C\C(=O)OC[C@]23CCC(=C)[C@@H]4[C@H]2O[C@@H]5C[C@H]([C@]3([C@@]5(C4)O)C)OC(=O)/C=C\C=C\[C@@H](OCC1)[C@@H](C)O
InChI InChI=1S/C29H38O8/c1-17-10-12-34-21(19(3)30)7-5-6-8-24(31)36-22-14-23-29(33)15-20-18(2)9-11-28(26(20)37-23,27(22,29)4)16-35-25(32)13-17/h5-8,13,19-23,26,30,33H,2,9-12,14-16H2,1,3-4H3/b7-5+,8-6-,17-13+/t19-,20-,21-,22-,23-,26-,27-,28-,29+/m1/s1
InChI Key JNVNAJOQNUCFMY-QZANRFNGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38O8
Molecular Weight 514.60 g/mol
Exact Mass 514.25666817 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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17P5P956W7
UNII-17P5P956W7
Miophytocen A, 9,16-didehydro-8,9-dihydro-
99764-48-4
16,18:17,20-Dimethano-1H,3H,21H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-3,14(9H)-dione, 6,7,16,16a,17,18,19a,20,22,23-decahydro-17-hydroxy-9-(1-hydroxyethyl)-5,16a-dimethyl-21-methylene-, (9R-(4E,9R*(R*),10E,12Z,16R*,16as*,17R*,18R*,19ar*,2
Q27896937
16,18:17,20-DIMETHANO-1H,3H,21H-(1,6,12)TRIOXACYCLOOCTADECINO(3,4-D)(1)BENZOPYRAN-3,14(9H)-DIONE, 6,7,16,16A,17,18,19A,20,22,23-DECAHYDRO-17-HYDROXY-9-(1-HYDROXYETHYL)-5,16A-DIMETHYL-21-METHYLENE-, (9R-(4E,9R*(R*),10E,12Z,16R*,16AS*,17R*,18R*,19AR*,20R*,23AR*))-

2D Structure

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2D Structure of Miophytocen B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9269 92.69%
Caco-2 - 0.7352 73.52%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7533 75.33%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8551 85.51%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6150 61.50%
BSEP inhibitior + 0.9471 94.71%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.7606 76.06%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8960 89.60%
CYP3A4 inhibition - 0.8737 87.37%
CYP2C9 inhibition - 0.8961 89.61%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9599 95.99%
CYP1A2 inhibition - 0.8752 87.52%
CYP2C8 inhibition + 0.5574 55.74%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5484 54.84%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9337 93.37%
Skin irritation + 0.5714 57.14%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5618 56.18%
Acute Oral Toxicity (c) I 0.4339 43.39%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7233 72.33%
Thyroid receptor binding - 0.5075 50.75%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.5582 55.82%
Honey bee toxicity - 0.6575 65.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9843 98.43%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.14% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.03% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.82% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.90% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.40% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.23% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.01% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.38% 95.69%
CHEMBL2581 P07339 Cathepsin D 88.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.26% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.66% 93.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.19% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.97% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.77% 100.00%

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.
Baccharis coridifolia

Cross-Links

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PubChem 14353782
LOTUS LTS0089523
wikiData Q27896937