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Hispidospermidin

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 9e02687b-62ba-4735-a738-107c30357c40
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name N'-[3-(dimethylamino)propyl]-N'-methyl-N-[(1S,2R,5S,6S,7S,8R,9R)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.16,9.01,5]tridecan-7-yl]butane-1,4-diamine
SMILES (Canonical) CC1CCC2C13CCC4(C(C3)C(C2(O4)C)NCCCCN(C)CCCN(C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@]13CC[C@@]4([C@H](C3)[C@@H]([C@]2(O4)C)NCCCCN(C)CCCN(C)C)C
InChI InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1
InChI Key JIRJLWLQLDLWSW-XNDBBLGPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C25H47N3O
Molecular Weight 405.70 g/mol
Exact Mass 405.37191313 g/mol
Topological Polar Surface Area (TPSA) 27.70 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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CHEBI:66017
N-[3-(dimethylamino)propyl]-N-methyl-N'-[(3R,3aS,6R,7R,8S,9S,9aS)-3,6,9-trimethyldecahydro-6,9-epoxy-3a,7-methanocyclopenta[8]annulen-8-yl]butane-1,4-diamine
N'-(3-(dimethylamino)propyl)-N'-methyl-N-((1S,2R,5S,6S,7S,8R,9R)-2,6,9-trimethyl-13-oxatetracyclo(6.3.1.16,9.01,5)tridecan-7-yl)butane-1,4-diamine
N'-[3-(dimethylamino)propyl]-N'-methyl-N-[(1S,2R,5S,6S,7S,8R,9R)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.16,9.01,5]tridecan-7-yl]butane-1,4-diamine
N-(3-(dimethylamino)propyl)-N-methyl-N'-((3R,3aS,6R,7R,8S,9S,9aS)-3,6,9-trimethyldecahydro-6,9-epoxy-3a,7-methanocyclopenta(8)annulen-8-yl)butane-1,4-diamine
RefChem:146560
(-)-hispidospermidin
CHEMBL470544
his-pidospermidin
orb3024146
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Hispidospermidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9520 95.20%
Caco-2 - 0.5322 53.22%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.7836 78.36%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.9400 94.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6336 63.36%
P-glycoprotein inhibitior - 0.5886 58.86%
P-glycoprotein substrate + 0.6572 65.72%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate + 0.5679 56.79%
CYP3A4 inhibition - 0.7205 72.05%
CYP2C9 inhibition - 0.8544 85.44%
CYP2C19 inhibition - 0.8327 83.27%
CYP2D6 inhibition - 0.7770 77.70%
CYP1A2 inhibition - 0.9124 91.24%
CYP2C8 inhibition - 0.7367 73.67%
CYP inhibitory promiscuity - 0.8530 85.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6521 65.21%
Eye corrosion - 0.9720 97.20%
Eye irritation - 0.9840 98.40%
Skin irritation - 0.7556 75.56%
Skin corrosion - 0.7746 77.46%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7157 71.57%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6922 69.22%
skin sensitisation - 0.8017 80.17%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9009 90.09%
Acute Oral Toxicity (c) III 0.6333 63.33%
Estrogen receptor binding + 0.6886 68.86%
Androgen receptor binding + 0.5238 52.38%
Thyroid receptor binding + 0.6585 65.85%
Glucocorticoid receptor binding + 0.6226 62.26%
Aromatase binding + 0.6758 67.58%
PPAR gamma - 0.5948 59.48%
Honey bee toxicity - 0.7151 71.51%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.6456 64.56%

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 96.87% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.95% 83.82%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.01% 87.16%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL2916 O14746 Telomerase reverse transcriptase 93.49% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 93.07% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.01% 91.03%
CHEMBL233 P35372 Mu opioid receptor 92.31% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.29% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 91.28% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 90.89% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.79% 90.08%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.37% 91.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.04% 85.31%
CHEMBL236 P41143 Delta opioid receptor 89.93% 99.35%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.02% 85.49%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.74% 97.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.38% 100.00%
CHEMBL204 P00734 Thrombin 88.05% 96.01%
CHEMBL5646 Q6L5J4 FML2_HUMAN 87.83% 100.00%
CHEMBL2801 Q13557 CaM kinase II delta 87.59% 84.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.55% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.53% 92.86%
CHEMBL4302 P08183 P-glycoprotein 1 87.28% 92.98%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.25% 97.50%
CHEMBL325 Q13547 Histone deacetylase 1 86.67% 95.92%
CHEMBL3524 P56524 Histone deacetylase 4 86.19% 92.97%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.84% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.46% 96.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.39% 93.10%
CHEMBL2514 O95665 Neurotensin receptor 2 85.33% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.74% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 84.07% 98.95%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.70% 95.27%
CHEMBL4123 P30989 Neurotensin receptor 1 83.62% 96.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.57% 95.83%
CHEMBL3045 P05771 Protein kinase C beta 82.18% 97.63%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.12% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.09% 100.00%
CHEMBL234 P35462 Dopamine D3 receptor 81.99% 90.48%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.17% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.10% 80.96%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.80% 91.83%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.32% 96.33%

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.
There are no matching plants.

Cross-Links

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PubChem 11090783
LOTUS LTS0268411
wikiData Q27134519