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Ansalactam 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 5a80ee4b-a960-45d6-a4a5-b143d4a2e0e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2E,4Z,6R,7E)-9-[(1S,9S,10S,11S,12R)-6,9-dihydroxy-5,10-dimethyl-12-(2-methylpropyl)-2,13-dioxo-14-azatetracyclo[7.5.1.01,11.03,8]pentadeca-3(8),4,6-trien-10-yl]-2,4,6,8-tetramethyl-9-oxonona-2,4,7-trienoic acid
SMILES (Canonical) CC1=CC2=C(C=C1O)C3(CC4(C2=O)C(C3(C)C(=O)C(=CC(C)C=C(C)C=C(C)C(=O)O)C)C(C(=O)N4)CC(C)C)O
SMILES (Isomeric) CC1=CC2=C(C=C1O)[C@]3(C[C@@]4(C2=O)[C@H]([C@]3(C)C(=O)/C(=C/[C@H](C)/C=C(/C)\C=C(/C)\C(=O)O)/C)[C@H](C(=O)N4)CC(C)C)O
InChI InChI=1S/C33H41NO7/c1-16(2)9-23-26-31(8,27(36)20(6)11-17(3)10-18(4)12-21(7)30(39)40)33(41)15-32(26,34-29(23)38)28(37)22-13-19(5)25(35)14-24(22)33/h10-14,16-17,23,26,35,41H,9,15H2,1-8H3,(H,34,38)(H,39,40)/b18-10-,20-11+,21-12+/t17-,23-,26+,31-,32+,33+/m1/s1
InChI Key UNNUAXAWYMYKNS-WDNKYKOOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H41NO7
Molecular Weight 563.70 g/mol
Exact Mass 563.28830265 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ansalactam C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.8154 81.54%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5575 55.75%
OATP2B1 inhibitior + 0.8595 85.95%
OATP1B1 inhibitior + 0.8428 84.28%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.7006 70.06%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.9258 92.58%
CYP2C9 inhibition - 0.6403 64.03%
CYP2C19 inhibition - 0.6541 65.41%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.7372 73.72%
CYP2C8 inhibition + 0.6400 64.00%
CYP inhibitory promiscuity + 0.6335 63.35%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5241 52.41%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6812 68.12%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5198 51.98%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7761 77.61%
Acute Oral Toxicity (c) III 0.3812 38.12%
Estrogen receptor binding + 0.7607 76.07%
Androgen receptor binding + 0.7875 78.75%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.7429 74.29%
Aromatase binding + 0.6665 66.65%
PPAR gamma + 0.7347 73.47%
Honey bee toxicity - 0.8399 83.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9862 98.62%

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 99.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.04% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.79% 96.38%
CHEMBL4208 P20618 Proteasome component C5 91.97% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.75% 96.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.60% 85.11%
CHEMBL1937 Q92769 Histone deacetylase 2 90.59% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.40% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.79% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.01% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.87% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.79% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.69% 97.09%
CHEMBL4581 P52732 Kinesin-like protein 1 86.65% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.27% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.58% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.17% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.91% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.40% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.29% 91.07%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.07% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.60% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.39% 94.73%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.29% 80.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.17% 96.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.11% 85.49%

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 139586614
LOTUS LTS0248193
wikiData Q77510271