Cordidepsine - Compound Card

Cordidepsine

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Cordidepsine

Structure
Zoomed Structure
  • Family: Plantae - Boraginaceae
  • Kingdom: Plantae
  • Class: Lignan
Canonical Smiles c1c(c(c2c(c1C)C(=O)Oc1c(O2)c(c(c(c1)OC)C)O)C=O)O
InChI InChI=1S/C17H14O7/c1-7-4-10(19)9(6-18)15-13(7)17(21)23-12-5-11(22-3)8(2)14(20)16(12)24-15/h4-6,19-20H,1-3H3
InChIKey GRXBFYQOXOEZKN-UHFFFAOYSA-N
Formula C17H14O7
HBA 7
HBD 2
MW 330.29
Rotatable Bonds 2
TPSA 102.29
LogP 2.86
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.18
Exact Mass 330.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cordia millenii Boraginaceae Plantae 1549839

Showing of synonyms

  • Dongmo Zeukang R, Siwe-Noundou X, et al. (2019). Cordidepsine is A Potential New Anti-HIV Depsidone from Cordia millenii, Baker. Molecules. 2019, 24(17), 3202. [View] [PubMed]
Pubchem: 155924020

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)Oc3c(OC2=O)cccc3

Level: 0

Mol. Weight: 330.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.6
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.68
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
56.3
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.28
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.92
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.3
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
4.68
Rat (Acute)
2.26
Rat (Chronic Oral)
2.25
Fathead Minnow
4.55
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
439.96
Hydration Free Energy
-8.04
Log(D) at pH=7.4
2.86
Log(P)
3.7
Log S
-5.32
Log(Vapor Pressure)
-7.73
Melting Point
210.22
pKa Acid
6.67
pKa Basic
2.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9204
Hepatocyte growth factor receptor P08581 MET_HUMAN Homo sapiens 4 0.8859
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8793
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8792
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8682
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8652
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8626
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8605
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8524
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8519
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.8519
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8374
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8299
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8195
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8146
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7942
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7790
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7741
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7737
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7715
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.7667
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7656
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7642
Aldehyde dehydrogenase, dimeric NADP-preferring P30838 AL3A1_HUMAN Homo sapiens 3 0.7598
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7593
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7540
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7520
Protoporphyrinogen oxidase, mitochondrial O24164 PPOM_TOBAC Nicotiana tabacum 3 0.7467
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7460
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7447
Sulfotransferase 1E1 P49888 ST1E1_HUMAN Homo sapiens 3 0.7439
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7437
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7420
Protein S100-A4 P26447 S10A4_HUMAN Homo sapiens 3 0.7385
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7380
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7379
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7375
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7366
Mitogen-activated protein kinase 10 P53779 MK10_HUMAN Homo sapiens 3 0.7283
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7280
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7262
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 4 0.7261
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.7255
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7206
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7176
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 3 0.7156
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7149
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7146
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7131
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7112
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.7102
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7086
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7075
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7028
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7020
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7013
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7006
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7000

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