PlantaeDB Logo
Login Sign-up

Hyphodontal

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 c3cc6610-6101-4258-8a9b-f99d928f2c32
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (1S,7S,9S,12R)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12+,14+,15+/m0/s1
InChI Key ALQBGFIXBVZYPH-AZEZGGBOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
159736-40-0
ALQBGFIXBVZYPH-AZEZGGBOSA-
DTXSID30936166
hydroxy-dimethyl-oxo-[?]carbaldehyde
(1S,7S,9S,12R)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
1-Hydroxy-6,6-dimethyl-3-oxo-4a,5,6,7-tetrahydro-1H,3H,4H-3a,8a-methanoindeno[5,6-c]furan-8-carbaldehyde
3H,5H-3a,8a-Methano-1H-indeno(5,6-c)furan-4-carboxaldehyde, 6,7,7a,8-tetrahydro-3-hydroxy-6,6-dimethyl-1-oxo-, (3R-(3alpha,3abeta,7abeta,8abeta))-
3H,5H-3a,8a-Methano-1H-indeno[5,6-c]furan-4-carboxaldehyde,6,7,7a,8-tetrahydro-3-hydroxy-6,6-dimethyl-1-oxo-, [3R- (3.alpha.,3a.beta.,7a.beta.,8a.beta.)]-
InChI=1/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12?,14+,15+/m0/s1

2D Structure

Top
2D Structure of Hyphodontal

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 + 0.6444 64.44%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7538 75.38%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.8954 89.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6428 64.28%
P-glycoprotein inhibitior - 0.9154 91.54%
P-glycoprotein substrate - 0.7038 70.38%
CYP3A4 substrate + 0.5623 56.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.7271 72.71%
CYP2C9 inhibition - 0.6839 68.39%
CYP2C19 inhibition - 0.7787 77.87%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.7433 74.33%
CYP2C8 inhibition - 0.9187 91.87%
CYP inhibitory promiscuity - 0.8876 88.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5539 55.39%
Eye corrosion - 0.9692 96.92%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.6545 65.45%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7459 74.59%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5868 58.68%
skin sensitisation - 0.7046 70.46%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.8290 82.90%
Acute Oral Toxicity (c) III 0.4170 41.70%
Estrogen receptor binding + 0.6419 64.19%
Androgen receptor binding + 0.6131 61.31%
Thyroid receptor binding - 0.6036 60.36%
Glucocorticoid receptor binding + 0.5521 55.21%
Aromatase binding - 0.5828 58.28%
PPAR gamma - 0.5562 55.62%
Honey bee toxicity - 0.9051 90.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9969 99.69%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.16% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.16% 91.11%
CHEMBL2581 P07339 Cathepsin D 84.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.70% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.23% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.98% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.71% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.44% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.47% 89.00%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.95% 92.67%

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 72976
LOTUS LTS0158393
wikiData Q82912354