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Cassaine

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 317e8bc2-b371-4ed2-9845-829ccc9ce7e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C
SMILES (Isomeric) C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C
InChI InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1
InChI Key GMHWATCMBXIANN-IOJUAHGHSA-N
Popularity 28 references in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO4
Molecular Weight 405.60 g/mol
Exact Mass 405.28790873 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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Nervocidine
468-76-8
UNII-PQK203C49T
CHEBI:3454
PQK203C49T
HSDB 3547
NSC 72302
C08670
Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-
(Dodecahydro-7beta-hydroxy-1alpha,4bbeta,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)acetic acid 2-(dimethylamino)ethyl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cassaine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9240 92.40%
Caco-2 + 0.6237 62.37%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7781 77.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8693 86.93%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8764 87.64%
P-glycoprotein inhibitior - 0.4588 45.88%
P-glycoprotein substrate - 0.7586 75.86%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.8266 82.66%
CYP3A4 inhibition - 0.6184 61.84%
CYP2C9 inhibition - 0.7990 79.90%
CYP2C19 inhibition - 0.8871 88.71%
CYP2D6 inhibition - 0.8391 83.91%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition - 0.8172 81.72%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.7053 70.53%
Skin corrosion - 0.9170 91.70%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3926 39.26%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6839 68.39%
skin sensitisation - 0.7943 79.43%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8862 88.62%
Acute Oral Toxicity (c) III 0.6972 69.72%
Estrogen receptor binding + 0.6831 68.31%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6422 64.22%
Glucocorticoid receptor binding + 0.8682 86.82%
Aromatase binding - 0.4840 48.40%
PPAR gamma - 0.6075 60.75%
Honey bee toxicity - 0.7932 79.32%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5751 57.51%
Fish aquatic toxicity + 0.9468 94.68%

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 97.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.51% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.34% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 93.14% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.93% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.77% 97.09%
CHEMBL5028 O14672 ADAM10 85.35% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.90% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.34% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.26% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.00% 94.75%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.61% 86.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.60% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.45% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.85% 100.00%
CHEMBL228 P31645 Serotonin transporter 80.40% 95.51%
CHEMBL236 P41143 Delta opioid receptor 80.21% 99.35%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.10% 97.33%

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.
Erythrophleum coumingo
Erythrophleum ivorense
Erythrophleum suaveolens

Cross-Links

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PubChem 5281267
NPASS NPC122323
LOTUS LTS0016682
wikiData Q19903766