PlantaeDB Logo
Login Sign-up

10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,14,24-tetrol

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 07a0782b-b444-4647-bd8e-5d2ad2ef2357
Taxonomy Benzenoids > Indanes
IUPAC Name 10-(3-hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,14,24-tetrol
SMILES (Canonical) C1CN2C=C(CC3(C2CC4=C3C(=CC(=C4)O)O)C5=CC(=CC=C5)O)C6=C(C=CC(=C6)O)C7=C(C=C1C=C7)O
SMILES (Isomeric) C1CN2C=C(CC3(C2CC4=C3C(=CC(=C4)O)O)C5=CC(=CC=C5)O)C6=C(C=CC(=C6)O)C7=C(C=C1C=C7)O
InChI InChI=1S/C32H27NO5/c34-22-3-1-2-21(13-22)32-16-20-17-33(30(32)12-19-11-24(36)15-29(38)31(19)32)9-8-18-4-6-26(28(37)10-18)25-7-5-23(35)14-27(20)25/h1-7,10-11,13-15,17,30,34-38H,8-9,12,16H2
InChI Key TUFIUIHHWQHQEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H27NO5
Molecular Weight 505.60 g/mol
Exact Mass 505.18892296 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,14,24-tetrol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9478 94.78%
Caco-2 - 0.7572 75.72%
Blood Brain Barrier + 0.6928 69.28%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior + 0.9433 94.33%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5567 55.67%
BSEP inhibitior + 0.8774 87.74%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.7065 70.65%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate + 0.5827 58.27%
CYP2D6 substrate + 0.6046 60.46%
CYP3A4 inhibition - 0.8784 87.84%
CYP2C9 inhibition - 0.7249 72.49%
CYP2C19 inhibition - 0.7769 77.69%
CYP2D6 inhibition - 0.5600 56.00%
CYP1A2 inhibition + 0.5555 55.55%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity + 0.7347 73.47%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5888 58.88%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.8360 83.60%
Skin irritation - 0.7502 75.02%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9055 90.55%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8114 81.14%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8386 83.86%
Acute Oral Toxicity (c) III 0.5062 50.62%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.8166 81.66%
Thyroid receptor binding + 0.6318 63.18%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.6125 61.25%
PPAR gamma + 0.8298 82.98%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9334 93.34%

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
CHEMBL236 P41143 Delta opioid receptor 99.90% 99.35%
CHEMBL233 P35372 Mu opioid receptor 99.02% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.99% 93.40%
CHEMBL217 P14416 Dopamine D2 receptor 94.79% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 94.00% 91.49%
CHEMBL240 Q12809 HERG 93.88% 89.76%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.87% 94.62%
CHEMBL237 P41145 Kappa opioid receptor 92.83% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.01% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.63% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.71% 97.09%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 88.38% 83.14%
CHEMBL238 Q01959 Dopamine transporter 88.24% 95.88%
CHEMBL2056 P21728 Dopamine D1 receptor 87.07% 91.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.80% 96.12%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.37% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.19% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.05% 94.08%
CHEMBL2535 P11166 Glucose transporter 84.25% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.17% 96.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.84% 95.34%
CHEMBL4208 P20618 Proteasome component C5 82.35% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.81% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.78% 93.56%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.51% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.59% 89.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.30% 95.53%

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 162964430
LOTUS LTS0012693
wikiData Q105264725