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Strychnohexamine

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 c8cb2757-eb62-4111-b686-28ae62878dac
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name (1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
SMILES (Canonical) CC=C1CN2CCC34C2CC1C5C3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89C1N7CC(=CC)C(C1)C1=CN2C3C(=CN(C18)C1=CC=CC=C91)C1CC4C3(CCN4CC1=CC)C1=CC=CC=C12
SMILES (Isomeric) C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)/C/1=C/N2[C@H]3/C(=C\N([C@@H]18)C1=CC=CC=C91)/[C@H]\1C[C@H]4[C@@]3(CCN4C/C1=C/C)C1=CC=CC=C12
InChI InChI=1S/C59H60N6O/c1-4-33-28-61-22-20-58-45-15-9-12-18-48(45)65-55(58)39(36(33)24-51(58)61)23-40(56(65)66)49-27-59-44-14-8-11-17-47(44)64-31-41-37-25-50-57(19-21-60(50)29-34(37)5-2)43-13-7-10-16-46(43)63(53(41)57)32-42(54(59)64)38-26-52(59)62(49)30-35(38)6-3/h4-18,23,31-32,36-39,49-55H,19-22,24-30H2,1-3H3/b33-4-,34-5-,35-6-,41-31-,42-32-/t36-,37-,38-,39-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+/m0/s1
InChI Key DXTTUINJHHYHFN-QCOWUWOVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C59H60N6O
Molecular Weight 869.10 g/mol
Exact Mass 868.48286056 g/mol
Topological Polar Surface Area (TPSA) 36.50 Ų
XlogP 6.10
Atomic LogP (AlogP) 8.76
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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CHEBI:141955
(1R,12S,13R,14E,19S,21S)-10-[(1R,9Z,11S,13S,15R,17R,25Z,27S,28E,33S,35S,36S,38E)-28,38-di(ethylidene)-8,14,24,30-tetrazaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-15-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one

2D Structure

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2D Structure of Strychnohexamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7249 72.49%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8585 85.85%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8203 82.03%
P-glycoprotein substrate + 0.6846 68.46%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.7649 76.49%
CYP3A4 inhibition + 0.7189 71.89%
CYP2C9 inhibition - 0.6268 62.68%
CYP2C19 inhibition - 0.6265 62.65%
CYP2D6 inhibition - 0.6910 69.10%
CYP1A2 inhibition - 0.6303 63.03%
CYP2C8 inhibition + 0.6716 67.16%
CYP inhibitory promiscuity + 0.5417 54.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5882 58.82%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8376 83.76%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.7541 75.41%
Acute Oral Toxicity (c) III 0.5018 50.18%
Estrogen receptor binding + 0.8365 83.65%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7417 74.17%
Aromatase binding + 0.5218 52.18%
PPAR gamma + 0.7743 77.43%
Honey bee toxicity - 0.7180 71.80%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9835 98.35%

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 97.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.17% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.14% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.66% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.06% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.53% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL238 Q01959 Dopamine transporter 84.37% 95.88%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.87% 93.65%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.26% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.76% 91.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.50% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.94% 93.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.59% 95.48%
CHEMBL4208 P20618 Proteasome component C5 80.69% 90.00%

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.
Strychnos icaja

Cross-Links

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PubChem 11072950
LOTUS LTS0008929
wikiData Q104991186