PlantaeDB Logo
Login Sign-up

Calafatimine

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

Top
Internal ID 0276cd46-7108-42bb-a543-1d1b58c8d421
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=C(C(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(O3)C=C76)OC)C=C5)OC)OC)OC
InChI InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1
InChI Key VQYWPFJBVAHLLO-GDLZYMKVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H40N2O7
Molecular Weight 636.70 g/mol
Exact Mass 636.28355162 g/mol
Topological Polar Surface Area (TPSA) 80.20 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.99
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
77793-42-1
(14R)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-tridecaene
C09369
Calfatimine
CHEBI:3300
SCHEMBL31237592
DTXSID80331763
NS00094818
Q27106015

2D Structure

Top
2D Structure of Calafatimine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8290 82.90%
Caco-2 + 0.5668 56.68%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4858 48.58%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.9012 90.12%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9956 99.56%
P-glycoprotein inhibitior + 0.9540 95.40%
P-glycoprotein substrate + 0.7146 71.46%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition - 0.6758 67.58%
CYP2C9 inhibition - 0.9360 93.60%
CYP2C19 inhibition - 0.8958 89.58%
CYP2D6 inhibition - 0.8532 85.32%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.5704 57.04%
CYP inhibitory promiscuity - 0.9644 96.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6257 62.57%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9393 93.93%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.7716 77.16%
skin sensitisation - 0.8739 87.39%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8341 83.41%
Acute Oral Toxicity (c) III 0.6864 68.64%
Estrogen receptor binding + 0.7470 74.70%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.7220 72.20%
Glucocorticoid receptor binding + 0.8719 87.19%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.6313 63.13%
Honey bee toxicity - 0.7520 75.20%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8679 86.79%

Targets

Top

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 99.55% 96.09%
CHEMBL240 Q12809 HERG 96.75% 89.76%
CHEMBL5747 Q92793 CREB-binding protein 95.73% 95.12%
CHEMBL4302 P08183 P-glycoprotein 1 94.22% 92.98%
CHEMBL217 P14416 Dopamine D2 receptor 93.72% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.45% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.23% 95.78%
CHEMBL261 P00915 Carbonic anhydrase I 92.89% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.53% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.21% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 91.17% 91.49%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 90.46% 90.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 89.55% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.33% 99.17%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 88.31% 96.86%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.26% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.70% 94.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.64% 95.53%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.56% 96.21%
CHEMBL2581 P07339 Cathepsin D 87.45% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.20% 93.40%
CHEMBL2535 P11166 Glucose transporter 85.41% 98.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.41% 89.62%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 85.13% 91.43%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.74% 97.53%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.57% 82.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.59% 92.94%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.31% 99.18%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.03% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.77% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.26% 90.00%

Plants that contains it

Top
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.
Asclepias curassavica
Berberis vulgaris

Cross-Links

Top
PubChem 442184
NPASS NPC137098
LOTUS LTS0163709
wikiData Q27106015