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Mccrearamycin 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 f4cd20cb-bc1f-4d18-be7b-56b5c08aab71
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name methyl (1S,4E,6R,8S,9S,10E,12S,13R,14S,16R,20S)-9-carbamoyloxy-6,13,20-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,21-dioxo-2-azabicyclo[16.2.1]henicosa-4,10,18-triene-20-carboxylate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(CC(C=C(C(=O)NC2C(=O)C(=C(C2(C(=O)OC)O)OC)C1)C)O)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](C[C@H](/C=C(/C(=O)N[C@@H]2C(=O)C(=C([C@@]2(C(=O)OC)O)OC)C1)\C)O)OC)OC(=O)N)\C)C)O)OC
InChI InChI=1S/C30H46N2O12/c1-14-9-19-23(35)25(30(39,26(19)42-7)28(37)43-8)32-27(36)17(4)12-18(33)13-21(41-6)24(44-29(31)38)16(3)11-15(2)22(34)20(10-14)40-5/h11-12,14-15,18,20-22,24-25,33-34,39H,9-10,13H2,1-8H3,(H2,31,38)(H,32,36)/b16-11+,17-12+/t14-,15+,18+,20+,21+,22-,24+,25-,30+/m1/s1
InChI Key FUPMPXRFLMXKEE-JPIZSDEJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46N2O12
Molecular Weight 626.70 g/mol
Exact Mass 626.30507491 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mccrearamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8881 88.81%
Caco-2 - 0.8231 82.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4709 47.09%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8967 89.67%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7674 76.74%
P-glycoprotein inhibitior + 0.7949 79.49%
P-glycoprotein substrate + 0.8594 85.94%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.9619 96.19%
CYP2C9 inhibition - 0.8338 83.38%
CYP2C19 inhibition - 0.8247 82.47%
CYP2D6 inhibition - 0.9112 91.12%
CYP1A2 inhibition - 0.7798 77.98%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5177 51.77%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.7584 75.84%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7529 75.29%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation - 0.8497 84.97%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7213 72.13%
Acute Oral Toxicity (c) III 0.5767 57.67%
Estrogen receptor binding + 0.7120 71.20%
Androgen receptor binding + 0.7274 72.74%
Thyroid receptor binding - 0.5094 50.94%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.6661 66.61%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.6896 68.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.41% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.25% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.62% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.45% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.04% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.72% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 90.01% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.63% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 88.53% 94.75%
CHEMBL2535 P11166 Glucose transporter 88.09% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.08% 95.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.99% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.89% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.93% 98.59%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.52% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.80% 90.71%
CHEMBL2581 P07339 Cathepsin D 82.92% 98.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.51% 94.97%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.94% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.76% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.26% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.24% 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 139591494
LOTUS LTS0243314
wikiData Q105001926