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15-formamido-kalihinol F

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 506b7b65-dea4-407b-a639-d309dd0ced77
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name N-[2-[(2S,5R)-5-[(1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]formamide
SMILES (Canonical) CC1(CCC(C2C1CCC(C2N=C)(C)O)C3(CCC(O3)C(C)(C)NC=O)C)N=C
SMILES (Isomeric) C[C@@]1(CC[C@@H]([C@@H]2[C@@H]1CC[C@@]([C@@H]2N=C)(C)O)[C@]3(CC[C@H](O3)C(C)(C)NC=O)C)N=C
InChI InChI=1S/C23H39N3O3/c1-20(2,26-14-27)17-10-13-23(5,29-17)16-8-11-21(3,25-7)15-9-12-22(4,28)19(24-6)18(15)16/h14-19,28H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,18-,19+,21-,22+,23+/m0/s1
InChI Key XZAKDBMQNHJIAW-DKNXKHEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39N3O3
Molecular Weight 405.60 g/mol
Exact Mass 405.29914211 g/mol
Topological Polar Surface Area (TPSA) 83.30 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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N-(2-((2S,5R)-5-((1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,8-diisocyano-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl)-5-methyloxolan-2-yl)propan-2-yl)formamide
N-[2-[(2S,5R)-5-[(1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,8-diisocyano-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]formamide
RefChem:78784
CHEBI:225766
N-[2-[(2S,5R)-5-[(1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]ormamide

2D Structure

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2D Structure of 15-formamido-kalihinol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.6644 66.44%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6442 64.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8796 87.96%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7631 76.31%
P-glycoprotein inhibitior - 0.5814 58.14%
P-glycoprotein substrate - 0.6495 64.95%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.7861 78.61%
CYP2C9 inhibition - 0.6809 68.09%
CYP2C19 inhibition - 0.6181 61.81%
CYP2D6 inhibition - 0.8906 89.06%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition - 0.5982 59.82%
CYP inhibitory promiscuity - 0.5914 59.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5984 59.84%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.7301 73.01%
Skin corrosion - 0.8981 89.81%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5976 59.76%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6074 60.74%
skin sensitisation - 0.8089 80.89%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4640 46.40%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding + 0.5548 55.48%
Androgen receptor binding + 0.6435 64.35%
Thyroid receptor binding + 0.5680 56.80%
Glucocorticoid receptor binding + 0.6142 61.42%
Aromatase binding + 0.6454 64.54%
PPAR gamma - 0.5537 55.37%
Honey bee toxicity - 0.7789 77.89%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9649 96.49%

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
CHEMBL240 Q12809 HERG 98.41% 89.76%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.38% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.37% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.20% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.90% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.35% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.02% 97.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.52% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 86.33% 89.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.99% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.05% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.70% 95.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.40% 91.03%
CHEMBL259 P32245 Melanocortin receptor 4 84.21% 95.38%
CHEMBL1871 P10275 Androgen Receptor 82.96% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 82.41% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.82% 95.58%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.74% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.91% 96.90%
CHEMBL5028 O14672 ADAM10 80.81% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.77% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.68% 89.00%

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 139587863
LOTUS LTS0143610
wikiData Q105344763