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[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

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 5ec5d30a-c186-4f86-99ae-b13cb0145238
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C
InChI InChI=1S/C30H37NO9/c1-15-20(34)12-19-23(38-16(2)32)25-29(6,10-9-21(35)30(25)14-37-30)26(40-27(36)18-8-7-11-31-13-18)24(39-17(3)33)22(15)28(19,4)5/h7-8,11,13,19,21,23-26,35H,9-10,12,14H2,1-6H3/t19-,21-,23+,24+,25-,26-,29+,30+/m0/s1
InChI Key KKFCJNGKHYRAPZ-MPCIYCNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO9
Molecular Weight 555.60 g/mol
Exact Mass 555.24683176 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-5'-hydroxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.7319 73.19%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7911 79.11%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.8684 86.84%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5891 58.91%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.8419 84.19%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8815 88.15%
CYP3A4 inhibition - 0.5185 51.85%
CYP2C9 inhibition - 0.7645 76.45%
CYP2C19 inhibition - 0.7956 79.56%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.5338 53.38%
CYP2C8 inhibition + 0.7427 74.27%
CYP inhibitory promiscuity - 0.8677 86.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5379 53.79%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.6937 69.37%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6218 62.18%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5403 54.03%
Acute Oral Toxicity (c) III 0.5727 57.27%
Estrogen receptor binding + 0.7423 74.23%
Androgen receptor binding + 0.6592 65.92%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.7666 76.66%
Aromatase binding + 0.6113 61.13%
PPAR gamma + 0.6693 66.93%
Honey bee toxicity - 0.7597 75.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9680 96.80%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 97.57% 81.11%
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.08% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 92.27% 97.79%
CHEMBL3524 P56524 Histone deacetylase 4 89.96% 92.97%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.98% 89.34%
CHEMBL5028 O14672 ADAM10 88.93% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.35% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.26% 91.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.82% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.24% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.99% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.61% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.22% 97.36%
CHEMBL4040 P28482 MAP kinase ERK2 84.06% 83.82%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.75% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.36% 91.07%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.20% 96.47%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.66% 85.30%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.31% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.49% 97.09%

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.
Prumnopitys andina

Cross-Links

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PubChem 163083429
LOTUS LTS0028029
wikiData Q105142176