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beta-PC-M6

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 64f84a0a-de48-4d03-b876-3fc1492220e8
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2S,5S,7S,8R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
SMILES (Canonical) CC12CCC3C(=CC(C(O3)C(C)(C)O)O)C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C
SMILES (Isomeric) C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C
InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1
InChI Key FROHWGGMFSFTTA-PEYQONPESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35NO3
Molecular Weight 421.60 g/mol
Exact Mass 421.26169398 g/mol
Topological Polar Surface Area (TPSA) 65.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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beta-10-Hydroxy-12-demethyl-11,12-dehydropaspaline
CHEMBL4472632
CHEBI:181929
DTXSID901099205
10beta-Hydroxy-13-desoxypaxilline
C20535
(1S,2S,5S,7S,8R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
(2S,3R,4bR,6aS,12bS,12cS,14aS)-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-Dodecahydro-3-hydroxy-alpha,alpha,12b,12c-tetramethyl-2H-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-2-methanol
133613-76-0

2D Structure

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2D Structure of beta-PC-M6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.5339 53.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5155 51.55%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior - 0.4625 46.25%
P-glycoprotein substrate - 0.5386 53.86%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 0.6219 62.19%
CYP2D6 substrate - 0.7097 70.97%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.8320 83.20%
CYP2C19 inhibition - 0.7801 78.01%
CYP2D6 inhibition - 0.8791 87.91%
CYP1A2 inhibition + 0.7956 79.56%
CYP2C8 inhibition + 0.6354 63.54%
CYP inhibitory promiscuity + 0.6667 66.67%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9812 98.12%
Skin irritation - 0.7267 72.67%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7395 73.95%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5824 58.24%
skin sensitisation - 0.7925 79.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5790 57.90%
Estrogen receptor binding + 0.8643 86.43%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.6984 69.84%
Glucocorticoid receptor binding + 0.8197 81.97%
Aromatase binding + 0.7278 72.78%
PPAR gamma + 0.6391 63.91%
Honey bee toxicity - 0.8384 83.84%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9698 96.98%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.81% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.60% 94.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.42% 96.39%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.72% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.58% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.15% 94.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.58% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 86.15% 95.00%
CHEMBL3920 Q04759 Protein kinase C theta 85.68% 97.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.05% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.53% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.94% 94.00%
CHEMBL5028 O14672 ADAM10 82.87% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 82.78% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.33% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.27% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.87% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.87% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.86% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.14% 83.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.13% 80.96%

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 72734301
LOTUS LTS0103233
wikiData Q76798714