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Ansamitocin P-3

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 e80c44aa-debd-40ef-92be-641a020bf947
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
SMILES (Canonical) CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O
SMILES (Isomeric) C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O
InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1
InChI Key OPQNCARIZFLNLF-JBHFWYGFSA-N
Popularity 84 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43ClN2O9
Molecular Weight 635.10 g/mol
Exact Mass 634.2657086 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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Ansamitocin P3
66584-72-3
Ansamitomicin P-3
Maytansinol isobutyrate
Antibiotic C 15003P3
2'-De(acetylmethylamino)-2'-methylmaytansine
Antibiotic C15003P3
7SUK7876BG
CHEBI:29515
Ansamitocin P 3
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ansamitocin P-3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9401 94.01%
Caco-2 - 0.7932 79.32%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5605 56.05%
OATP2B1 inhibitior - 0.5610 56.10%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9874 98.74%
P-glycoprotein inhibitior + 0.8280 82.80%
P-glycoprotein substrate + 0.7459 74.59%
CYP3A4 substrate + 0.7298 72.98%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition - 0.9282 92.82%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.6085 60.85%
CYP inhibitory promiscuity - 0.7955 79.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4357 43.57%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6501 65.01%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.6597 65.97%
Glucocorticoid receptor binding + 0.8223 82.23%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.5943 59.43%
Biodegradation - 0.8750 87.50%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 158.5 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.01% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.54% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.24% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.70% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.95% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 90.10% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.04% 97.14%
CHEMBL4208 P20618 Proteasome component C5 89.34% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.22% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.93% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 87.64% 96.76%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 85.80% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.97% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 84.84% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.51% 96.77%
CHEMBL2535 P11166 Glucose transporter 84.26% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 83.95% 94.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.93% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.33% 92.62%
CHEMBL2581 P07339 Cathepsin D 81.41% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.08% 94.80%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.92% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.69% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.48% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 5282049
LOTUS LTS0275929
wikiData Q27110111