Cocciferin D2 - Compound Card

Cocciferin D2

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Cocciferin D2

Structure
Zoomed Structure
  • Family: Plantae - Fagaceae
  • Kingdom: Plantae
  • Class: Tannin
Canonical Smiles Oc1cc(C(=O)O[C@@H]2OC3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC3[C@@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC3[C@H](COC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@@H]3OC(=O)c4c([C@H]3O)c(O)c(c(c4c2c(c(c1O)O)O)O)O)O)O
InChI InChI=1S/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28?,61+,66?,67?,68+,69-,70+,71+,82-/m0/s1
InChIKey BMTRLZLCNOUQLK-XGGSKMECSA-N
Formula C82H52O52
HBA 52
HBD 30
MW 1869.27
Rotatable Bonds 4
TPSA 888.36
LogP 3.37
Number Rings 18
Number Aromatic Rings 10
Heavy Atom Count 134
Formal Charge 0
Fraction CSP3 0.15
Exact Mass 1868.14
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Quercus coccifera Fagaceae Plantae 58335

Showing of synonyms

  • Ito H, Yamaguchi K, et al. (2002). Dimeric and trimeric hydrolyzable tannins from Quercus coccifera and Quercus suber. Journal of Natural Products,2002,65(3),339-345. [View] [PubMed]
Pubchem: 162866420

No compound-protein relationship available.

No scaffolds available.

Antimicrobial

Absorption

Caco-2 (logPapp)
-6.04
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
1280520710179038000000000000000000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
167349060151992500000000000000000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
-0.57
Plasma Protein Binding
89.29
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
8.91
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-3892159955948552000000000000000000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1589214804605392400000000000
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Toxic
NR-TR
Toxic
T. Pyriformis
-Infinity
Rat (Acute)
244946056074996250000000
Rat (Chronic Oral)
651475338009596700000000000000
Fathead Minnow
383395035371025900000000000000000000
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
34161256870921968000000000000000000000
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-18990251417046045000000000000000
Log(P)
-2210689389062290000000000000
Log S
-13.58
Log(Vapor Pressure)
-1124912799154820400000000000000000000
Melting Point
-341820687044740600000000000000
pKa Acid
-8196764625107188000000000000000000
pKa Basic
-65942726106406125000000000000000

No predicted protein targets found for this compound.

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