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Hernandaline

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 41dd977c-58b4-4fe2-856a-e8bd92e10619
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC)OC
InChI InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1
InChI Key HLUNBGMOGGEWFX-FQEVSTJZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C29H31NO7
Molecular Weight 505.60 g/mol
Exact Mass 505.21005233 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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(+)-Hernandaline
10210-99-8
V29A3DB7ES
2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxybenzaldehyde
4,5-Dimethoxy-2-(((6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)benzaldehyde
4,5-Dimethoxy-2-[[(6aS)-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinolin-9-yl
Benzaldehyde, 4,5-dimethoxy-2-((5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo(de,g)quinolin-9-yl)oxy)-, (S)-
UNII-V29A3DB7ES
DTXSID501046109
4H-Dibenzo(de,g)quinoline, benzaldehyde deriv.
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Hernandaline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9705 97.05%
Caco-2 + 0.5844 58.44%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5681 56.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7674 76.74%
OATP1B3 inhibitior + 0.9507 95.07%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.9636 96.36%
P-glycoprotein substrate - 0.7229 72.29%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate + 0.5972 59.72%
CYP3A4 inhibition - 0.8229 82.29%
CYP2C9 inhibition - 0.9271 92.71%
CYP2C19 inhibition - 0.9201 92.01%
CYP2D6 inhibition + 0.5239 52.39%
CYP1A2 inhibition + 0.6591 65.91%
CYP2C8 inhibition - 0.6563 65.63%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9071 90.71%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.7324 73.24%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7864 78.64%
Acute Oral Toxicity (c) III 0.8193 81.93%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.5281 52.81%
Thyroid receptor binding + 0.7315 73.15%
Glucocorticoid receptor binding + 0.8969 89.69%
Aromatase binding + 0.5908 59.08%
PPAR gamma + 0.6830 68.30%
Honey bee toxicity - 0.8019 80.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9221 92.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.29% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 97.05% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.74% 93.40%
CHEMBL2056 P21728 Dopamine D1 receptor 93.26% 91.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 91.75% 98.11%
CHEMBL4208 P20618 Proteasome component C5 91.29% 90.00%
CHEMBL5747 Q92793 CREB-binding protein 90.58% 95.12%
CHEMBL2581 P07339 Cathepsin D 89.60% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.98% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.43% 91.03%
CHEMBL2535 P11166 Glucose transporter 86.87% 98.75%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.12% 92.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.72% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.59% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.18% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.83% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.55% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.53% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 83.10% 96.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.03% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.64% 85.14%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.22% 83.14%

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.
Hernandia sonora

Cross-Links

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PubChem 12310422
NPASS NPC274898