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Flindercarpin 2

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 b14dde3b-7f84-4f74-9bd7-201a172ea2a8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name methyl (2S)-2-acetyloxy-2-[(1S,5S,6R,7R,8R,9S,10R,11S,14R)-7,8-diacetyloxy-5-(furan-3-yl)-6,10,12,12,14-pentamethyl-16-methylidene-3-oxo-4,13,15-trioxatetracyclo[7.6.1.01,6.010,14]hexadecan-11-yl]acetate
SMILES (Canonical) CC(=O)OC1C2C(=C)C3(CC(=O)OC(C3(C1OC(=O)C)C)C4=COC=C4)OC5(C2(C(C(O5)(C)C)C(C(=O)OC)OC(=O)C)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H]2C(=C)[C@]3(CC(=O)O[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)O[C@@]5([C@]2([C@H](C(O5)(C)C)[C@@H](C(=O)OC)OC(=O)C)C)C
InChI InChI=1S/C32H40O13/c1-15-21-22(40-16(2)33)26(42-18(4)35)30(8)25(19-11-12-39-14-19)43-20(36)13-32(15,30)45-31(9)29(21,7)24(28(5,6)44-31)23(27(37)38-10)41-17(3)34/h11-12,14,21-26H,1,13H2,2-10H3/t21-,22-,23+,24+,25+,26+,29-,30-,31-,32+/m1/s1
InChI Key JBHDNDUBXWNGRJ-LCJPWZFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O13
Molecular Weight 632.70 g/mol
Exact Mass 632.24689133 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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61903-01-3

2D Structure

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2D Structure of Flindercarpin 2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.7958 79.58%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7128 71.28%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior - 0.4131 41.31%
OATP1B3 inhibitior - 0.4599 45.99%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.8527 85.27%
P-glycoprotein substrate + 0.5804 58.04%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition + 0.9305 93.05%
CYP2C9 inhibition - 0.8144 81.44%
CYP2C19 inhibition - 0.6062 60.62%
CYP2D6 inhibition - 0.9175 91.75%
CYP1A2 inhibition - 0.8080 80.80%
CYP2C8 inhibition + 0.7177 71.77%
CYP inhibitory promiscuity - 0.5195 51.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4129 41.29%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8686 86.86%
Skin irritation - 0.7273 72.73%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis + 0.5422 54.22%
Human Ether-a-go-go-Related Gene inhibition + 0.6482 64.82%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.6944 69.44%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5795 57.95%
Acute Oral Toxicity (c) III 0.5669 56.69%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding + 0.6614 66.14%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.6679 66.79%
PPAR gamma + 0.7564 75.64%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9871 98.71%

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 99.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.05% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.69% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 96.10% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.47% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.72% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.28% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 89.56% 91.49%
CHEMBL340 P08684 Cytochrome P450 3A4 87.38% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.68% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.65% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 85.18% 90.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.13% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.85% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.75% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.31% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.57% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.51% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.24% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 80.56% 94.73%

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.
Flindersia laevicarpa
Ipomoea nil

Cross-Links

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PubChem 102156440
NPASS NPC192436
LOTUS LTS0073243
wikiData Q105124342