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chloramultilide D

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 7866a606-f866-4832-a00e-8c6f322c3b70
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)CO)C)O
SMILES (Isomeric) C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)CO)C)O
InChI InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1
InChI Key JDNYCIQWGHMSPJ-ANOWQDLRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H40O11
Molecular Weight 636.70 g/mol
Exact Mass 636.25706209 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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1000995-49-2
[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate
Henriol B
CHEMBL1097993
AKOS032949108

2D Structure

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2D Structure of chloramultilide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9408 94.08%
Caco-2 - 0.8168 81.68%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8286 82.86%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7673 76.73%
P-glycoprotein inhibitior + 0.7375 73.75%
P-glycoprotein substrate + 0.6205 62.05%
CYP3A4 substrate + 0.7405 74.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.6496 64.96%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.8890 88.90%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8737 87.37%
CYP2C8 inhibition + 0.6457 64.57%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4630 46.30%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.5577 55.77%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4006 40.06%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5609 56.09%
Acute Oral Toxicity (c) I 0.4246 42.46%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding - 0.5228 52.28%
Glucocorticoid receptor binding + 0.7435 74.35%
Aromatase binding + 0.7493 74.93%
PPAR gamma + 0.7381 73.81%
Honey bee toxicity - 0.6172 61.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9740 97.40%

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 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.09% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.47% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.82% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.14% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.80% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.98% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.18% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 87.50% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.97% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.03% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.98% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 83.39% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.83% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.57% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.35% 91.24%
CHEMBL5028 O14672 ADAM10 80.44% 97.50%

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.
Actinidia chinensis var. deliciosa
Chloranthus henryi
Chloranthus multistachys
Chloranthus spicatus
Lepidium apetalum

Cross-Links

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PubChem 24763323
NPASS NPC134902
LOTUS LTS0212056
wikiData Q105125621