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Obscurinervidine

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 35cb7e93-a147-44c6-8ee2-06c1402e0901
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H28N2O5/c1-13-12-30-21-19-14(9-15(28-2)20(21)29-3)24-6-8-25-7-4-5-23(22(24)25)11-18(27)31-17(23)10-16(24)26(13)19/h4-5,9,13,16-17,22H,6-8,10-12H2,1-3H3
InChI Key DTJNFCUPFGKVAV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H28N2O5
Molecular Weight 424.50 g/mol
Exact Mass 424.19982200 g/mol
Topological Polar Surface Area (TPSA) 60.50 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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(.+/-.)-Obscurinervidine
Obscurinervan-21-one, 6,7-didehydro-15,16-dimethoxy-22-methyl-, (22.alpha.)-
21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo(14.7.1.12,5.02,15.09,13.020,24.09,25)pentacosa-1(23),7,20(24),21-tetraen-11-one
21,22-dimethoxy-17-methyl-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
(+-)-Obscurinervidine
RefChem:167406
Obscurinervan-21-one, 6,7-didehydro-15,16-dimethoxy-22-methyl-, (22alpha)-
7168-67-4
DTJNFCUPFGKVAV-UHFFFAOYSA-N
12,13-Dimethoxy-9-methyl-7,7a,9,10,15,16-hexahydro-1H,6ah-furo[2,3-b]indolizino[8,1-cd][1,4]oxazino[2,3,4-jk]carbazol-5(4H)-one #

2D Structure

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2D Structure of Obscurinervidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9123 91.23%
Caco-2 + 0.7799 77.99%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5807 58.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8876 88.76%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate + 0.6479 64.79%
CYP3A4 substrate + 0.6718 67.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3509 35.09%
CYP3A4 inhibition - 0.6504 65.04%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.7674 76.74%
CYP2D6 inhibition - 0.6518 65.18%
CYP1A2 inhibition - 0.8126 81.26%
CYP2C8 inhibition - 0.6104 61.04%
CYP inhibitory promiscuity - 0.6011 60.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4666 46.66%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9688 96.88%
Skin irritation - 0.8126 81.26%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5408 54.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6670 66.70%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7571 75.71%
Acute Oral Toxicity (c) III 0.6904 69.04%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.5131 51.31%
Glucocorticoid receptor binding + 0.6718 67.18%
Aromatase binding - 0.5322 53.22%
PPAR gamma + 0.6631 66.31%
Honey bee toxicity - 0.6713 67.13%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9035 90.35%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.34% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.60% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.53% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.49% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.66% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.66% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.54% 94.42%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.81% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.74% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.64% 82.38%
CHEMBL4302 P08183 P-glycoprotein 1 83.20% 92.98%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.15% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.70% 89.50%
CHEMBL261 P00915 Carbonic anhydrase I 82.07% 96.76%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.27% 98.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.37% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 550060
LOTUS LTS0246555
wikiData Q105104421