Neocorymboside - Compound Card

Neocorymboside

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Neocorymboside

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavone Glycoside
Canonical Smiles OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21-,22?,23?,25+,26-/m0/s1
InChIKey OVMFOVNOXASTPA-QSBVKCHXSA-N
Formula C26H28O14
HBA 14
HBD 10
MW 564.5
Rotatable Bonds 4
TPSA 250.97
LogP -1.75
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 40
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 564.15
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Atractylis gummifera Asteraceae Plantae 143183

Showing of synonyms

  • Chaboud A, Dellamonica G, et al. (1988). Neocorymboside, a di-C-glycosylflavone from Atractylis gummifera.. Phytochemistry,1988,27(7),2360-2361. [View]
Pubchem: 44257665

No compound-protein relationship available.

Structure

SMILES: c1ccccc1-c(cc2=O)oc(c23)c(C4CCCCO4)cc(c3)C5CCCCO5

Level: 3

Mol. Weight: 564.5 g/mol

Structure

SMILES: O=c1ccoc(c12)c(C3CCCCO3)cc(c2)C4CCCCO4

Level: 2

Mol. Weight: 564.5 g/mol

Structure

SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4CCCCO4

Level: 2

Mol. Weight: 564.5 g/mol

Structure

SMILES: O1CCCCC1c(ccc2)c(c23)oc(cc3=O)-c4ccccc4

Level: 2

Mol. Weight: 564.5 g/mol

Structure

SMILES: O=c1ccoc(c12)ccc(c2)C3CCCCO3

Level: 1

Mol. Weight: 564.5 g/mol

Structure

SMILES: O=c1ccoc(c12)c(ccc2)C3CCCCO3

Level: 1

Mol. Weight: 564.5 g/mol

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 564.5 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 564.5 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 564.5 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 564.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.45
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-6.21
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
5.05

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
56.11
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.36
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-3.74
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.76
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.37
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
-3786.68
Rat (Acute)
2.49
Rat (Chronic Oral)
4.98
Fathead Minnow
8.09
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
676.64
Hydration Free Energy
-3.16
Log(D) at pH=7.4
-1.18
Log(P)
-0.35
Log S
-3.4
Log(Vapor Pressure)
-13.51
Melting Point
210.96
pKa Acid
2.11
pKa Basic
10.43
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8263
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8263
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7912
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7912
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7668
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7668
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7590
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7590
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7520
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7520
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7504
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7504
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7351
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7351
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7264
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7264
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7213
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7213
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7200
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7200
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7162
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7162
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7054
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7054
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7027
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7027

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