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terpendole B

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 d6210318-2091-44da-af2c-ee40fccfee3e
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 2-[(1S,2S,5S,7S,9R,11R,12R,15S)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraen-7-yl]propan-2-ol
SMILES (Canonical) CC12CCC3C4(C1CCC5C2(C6=C(C5)C7=CC=CC=C7N6)C)C(O4)CC(O3)C(C)(C)O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@@]4([C@@H]1CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)[C@H](O4)C[C@H](O3)C(C)(C)O
InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19+,20-,21-,22+,25-,26+,27-/m0/s1
InChI Key ZUYOYPXENZYYBN-SDVLGWPOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35NO3
Molecular Weight 421.60 g/mol
Exact Mass 421.26169398 g/mol
Topological Polar Surface Area (TPSA) 57.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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2-[(1S,2S,5S,7S,9R,11R,12R,15S)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraen-7-yl]propan-2-ol
SCHEMBL20869821
CHEBI:176957
C20528

2D Structure

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2D Structure of terpendole B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.5878 58.78%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5507 55.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8346 83.46%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior - 0.4580 45.80%
P-glycoprotein substrate + 0.5120 51.20%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 0.6033 60.33%
CYP2D6 substrate - 0.7242 72.42%
CYP3A4 inhibition - 0.8491 84.91%
CYP2C9 inhibition - 0.7984 79.84%
CYP2C19 inhibition - 0.7243 72.43%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.5255 52.55%
CYP2C8 inhibition + 0.7579 75.79%
CYP inhibitory promiscuity - 0.6277 62.77%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.7728 77.28%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7175 71.75%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8031 80.31%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7315 73.15%
Acute Oral Toxicity (c) III 0.5741 57.41%
Estrogen receptor binding + 0.9044 90.44%
Androgen receptor binding + 0.6674 66.74%
Thyroid receptor binding + 0.6995 69.95%
Glucocorticoid receptor binding + 0.8212 82.12%
Aromatase binding + 0.8087 80.87%
PPAR gamma + 0.7106 71.06%
Honey bee toxicity - 0.8274 82.74%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9331 93.31%

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 98.84% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.97% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.23% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.07% 94.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.33% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.89% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.96% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 87.91% 97.79%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.81% 94.08%
CHEMBL3920 Q04759 Protein kinase C theta 87.46% 97.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.02% 94.00%
CHEMBL2581 P07339 Cathepsin D 84.54% 98.95%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL2535 P11166 Glucose transporter 84.24% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.19% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 82.94% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.33% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 81.99% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.65% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.93% 99.23%

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 10025204
LOTUS LTS0046146
wikiData Q77491382