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holyrine 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 9c5b80de-df78-42b2-b4f6-37c9b9419a82
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[(2R,4R,5R)-4-amino-5,6-dihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILES (Canonical) CC1(C(C(CC(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O)O
SMILES (Isomeric) CC1([C@@H]([C@@H](C[C@@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O)O
InChI InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/t15-,18-,24-,26?/m1/s1
InChI Key LPTYIIOZCJOTKS-FNMALOSOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H24N4O4
Molecular Weight 456.50 g/mol
Exact Mass 456.17975526 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of holyrine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6622 66.22%
Caco-2 - 0.8315 83.15%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4230 42.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8990 89.90%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9611 96.11%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.6573 65.73%
P-glycoprotein substrate + 0.7524 75.24%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 0.6028 60.28%
CYP2D6 substrate - 0.8153 81.53%
CYP3A4 inhibition - 0.9070 90.70%
CYP2C9 inhibition - 0.7627 76.27%
CYP2C19 inhibition - 0.8174 81.74%
CYP2D6 inhibition - 0.8705 87.05%
CYP1A2 inhibition - 0.8641 86.41%
CYP2C8 inhibition + 0.6987 69.87%
CYP inhibitory promiscuity - 0.6999 69.99%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9861 98.61%
Skin irritation - 0.7950 79.50%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.6536 65.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4383 43.83%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6414 64.14%
skin sensitisation - 0.8718 87.18%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.5500 55.00%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.6579 65.79%
Thyroid receptor binding + 0.6653 66.53%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.7360 73.60%
PPAR gamma + 0.7535 75.35%
Honey bee toxicity - 0.7930 79.30%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.6576 65.76%

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
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 99.29% 81.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.59% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 97.56% 87.16%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.55% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 97.41% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.31% 85.14%
CHEMBL3384 Q16512 Protein kinase N1 97.20% 80.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.12% 93.99%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.04% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.64% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 95.73% 98.03%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 94.78% 80.00%
CHEMBL255 P29275 Adenosine A2b receptor 94.66% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.62% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.19% 88.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.91% 85.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.71% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.57% 93.03%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 90.29% 88.81%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 88.65% 88.00%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 88.18% 90.48%
CHEMBL2801 Q13557 CaM kinase II delta 87.96% 84.49%
CHEMBL1781 P11387 DNA topoisomerase I 87.18% 97.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.85% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.69% 97.25%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 85.50% 89.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 84.49% 91.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.44% 91.79%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.28% 83.65%
CHEMBL4208 P20618 Proteasome component C5 84.17% 90.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.70% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 83.66% 94.75%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.62% 80.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.71% 90.17%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.71% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.66% 86.33%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.14% 81.58%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 80.79% 94.29%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.28% 100.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.06% 89.44%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15403381
LOTUS LTS0201140
wikiData Q77279304