PlantaeDB Logo
Login Sign-up

(1R,2R,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one

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

Top
Internal ID ebf2eb0b-cb79-47e1-b085-f39eb9c09252
Taxonomy Organoheterocyclic compounds > Indolizidines
IUPAC Name (1R,2R,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one
SMILES (Canonical) C1CCN2C(C1)C34CC2C(CC3=CC(=O)O4)C5=C6CC(C7CC6(C8N7CCC8)OC5=O)C9=CC1CC2(C9=CC(=O)O2)C2N1CCC2
SMILES (Isomeric) C1CCN2[C@H](C1)[C@@]34C[C@@H]2[C@@H](CC3=CC(=O)O4)C5=C6C[C@H]([C@@H]7C[C@]6([C@@H]8N7CCC8)OC5=O)C9=C[C@@H]1C[C@]2(C9=CC(=O)O2)[C@@H]2N1CCC2
InChI InChI=1S/C37H41N3O6/c41-31-12-19-11-23(27-17-35(19,44-31)28-5-1-2-8-39(27)28)33-25-14-22(26-18-37(25,46-34(33)43)30-7-4-10-40(26)30)21-13-20-16-36(24(21)15-32(42)45-36)29-6-3-9-38(20)29/h12-13,15,20,22-23,26-30H,1-11,14,16-18H2/t20-,22+,23-,26+,27-,28-,29-,30-,35-,36+,37+/m1/s1
InChI Key HYWYNBKAWUIHFN-NOLXPYPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H41N3O6
Molecular Weight 623.70 g/mol
Exact Mass 623.29953604 g/mol
Topological Polar Surface Area (TPSA) 88.60 Ų
XlogP 1.20
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2R,8R,9S)-9-[(1S,7S,8S,13R)-3-oxo-7-[(1S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-6-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-4-yl]-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-11-en-13-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8530 85.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.7988 79.88%
P-glycoprotein substrate + 0.5664 56.64%
CYP3A4 substrate + 0.6558 65.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7509 75.09%
CYP3A4 inhibition - 0.7008 70.08%
CYP2C9 inhibition - 0.8446 84.46%
CYP2C19 inhibition - 0.8894 88.94%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.7537 75.37%
CYP2C8 inhibition + 0.6094 60.94%
CYP inhibitory promiscuity - 0.7911 79.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4897 48.97%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9355 93.55%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3596 35.96%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.8421 84.21%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6556 65.56%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7766 77.66%
Thyroid receptor binding - 0.5477 54.77%
Glucocorticoid receptor binding + 0.6788 67.88%
Aromatase binding + 0.5475 54.75%
PPAR gamma + 0.6568 65.68%
Honey bee toxicity - 0.7777 77.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.8524 85.24%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.44% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 95.33% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.85% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.31% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.32% 99.18%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.76% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.61% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.19% 90.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.27% 93.40%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.96% 91.76%
CHEMBL3384 Q16512 Protein kinase N1 82.72% 80.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.00% 82.69%
CHEMBL238 Q01959 Dopamine transporter 81.66% 95.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.99% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.83% 86.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.69% 85.14%

Plants that contains it

Top
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

Top
PubChem 71544999
NPASS NPC146222