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Terpentecin

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 705bc762-dcc8-4ccb-8698-77b2d3a77bea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 2-[(2S)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1
InChI Key ISTOHHFNKVUOKP-BRUMOIPRSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C20H28O6
Molecular Weight 364.40 g/mol
Exact Mass 364.18858861 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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100440-25-3
[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde
2-[(2S)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
CHEBI:50301
((2S)-2-((1R)-1-hydroxy-2-((1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl)oxiran-2-yl)(oxo)acetaldehyde
2-((2S)-2-((1R)-2-((1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl)-1-hydroxyethyl)oxiran-2-yl)-2-oxoacetaldehyde
RefChem:188039
Oxiraneacetaldehyde, 2-(1-hydroxy-2-(1,2,3,4,4a,7,8,8a-octahydro-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1-naphthalenyl)ethyl)-alpha-oxo-, (1alpha(S*(R*)),2alpha,3beta,4abeta,8aalpha)-(-)-
Antibiotic MF 730N6
MF 730N6
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Terpentecin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9809 98.09%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7755 77.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8610 86.10%
OATP1B3 inhibitior + 0.9598 95.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5022 50.22%
BSEP inhibitior - 0.5323 53.23%
P-glycoprotein inhibitior - 0.6659 66.59%
P-glycoprotein substrate - 0.6421 64.21%
CYP3A4 substrate + 0.6009 60.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8130 81.30%
CYP3A4 inhibition - 0.5816 58.16%
CYP2C9 inhibition - 0.8214 82.14%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8296 82.96%
CYP2C8 inhibition - 0.8043 80.43%
CYP inhibitory promiscuity - 0.9371 93.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6243 62.43%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9776 97.76%
Skin irritation + 0.5067 50.67%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4825 48.25%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6048 60.48%
Acute Oral Toxicity (c) III 0.5429 54.29%
Estrogen receptor binding + 0.8425 84.25%
Androgen receptor binding + 0.6268 62.68%
Thyroid receptor binding + 0.6455 64.55%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.6480 64.80%
PPAR gamma - 0.6436 64.36%
Honey bee toxicity - 0.7983 79.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9764 97.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.14% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.74% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.47% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.41% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.95% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.16% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.28% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL5028 O14672 ADAM10 83.01% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.03% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.82% 95.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.76% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.15% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 127568
LOTUS LTS0253001
wikiData Q27122026