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Altissimanin 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 6d68b67b-63b0-4a01-b552-e969aacb6a7d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3S,4S,6S)-2,4-dihydroxy-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] 3-[(3R,3aS,5aS,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILES (Canonical) CC(CC(C(C(C)(C)O)OC(=O)CCC1(C2CCC3(C(CCC3(C2CCC1C(=C)C)C)C4(CCC(O4)C(C)(C)O)C)C)C)O)C5CCC6(C5(CCC7C6=CCC8C7(CCC(=O)C8(C)C)C)C)C
SMILES (Isomeric) C[C@@H](C[C@@H]([C@@H](C(C)(C)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)O)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C
InChI InChI=1S/C60H98O7/c1-36(2)38-17-18-42-40(23-32-59(15)46(24-33-58(42,59)14)60(16)34-26-48(67-60)52(6,7)64)54(38,10)29-27-49(63)66-50(53(8,9)65)44(61)35-37(3)39-21-30-57(13)43-19-20-45-51(4,5)47(62)25-28-55(45,11)41(43)22-31-56(39,57)12/h19,37-42,44-46,48,50,61,64-65H,1,17-18,20-35H2,2-16H3/t37-,38-,39-,40-,41-,42+,44-,45-,46+,48+,50-,54-,55+,56-,57+,58+,59-,60-/m0/s1
InChI Key YKUYAPUJNXSQNB-FBPSSCSWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O7
Molecular Weight 931.40 g/mol
Exact Mass 930.73125546 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 13.50
Atomic LogP (AlogP) 13.16
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Altissimanin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7761 77.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8106 81.06%
OATP1B3 inhibitior - 0.2787 27.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9328 93.28%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.7605 76.05%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition + 0.6621 66.21%
CYP2C9 inhibition - 0.6721 67.21%
CYP2C19 inhibition - 0.7669 76.69%
CYP2D6 inhibition - 0.9313 93.13%
CYP1A2 inhibition - 0.8375 83.75%
CYP2C8 inhibition + 0.8106 81.06%
CYP inhibitory promiscuity - 0.7757 77.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5654 56.54%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9016 90.16%
Skin irritation + 0.5440 54.40%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3828 38.28%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6732 67.32%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6284 62.84%
Acute Oral Toxicity (c) I 0.6720 67.20%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding + 0.7708 77.08%
Thyroid receptor binding + 0.5787 57.87%
Glucocorticoid receptor binding + 0.7495 74.95%
Aromatase binding + 0.6226 62.26%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.6218 62.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.56% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.36% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.21% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.63% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.39% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.48% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.18% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.12% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.40% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.30% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.19% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.07% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.92% 93.04%
CHEMBL5028 O14672 ADAM10 84.39% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.93% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.35% 93.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.95% 91.65%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.73% 97.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.31% 98.33%

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.
Ailanthus altissima

Cross-Links

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PubChem 102194946
NPASS NPC45025