ANPDB

Select a section from the left sidebar

Cocciferin T1

Family: Plantae - Fagaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	OC1OC2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)OC4OC5COC(=O)c6cc(Oc7c(cc(c(c7O)O)O)C(=O)O[C@@H]7C(COC(=O)c8cc(O)c(c(c8)O)O)OC([C@H](C7OC(=O)c7cc(O)c(c(c7)O)O)OC(=O)c7cc(O)c(c(c7)O)O)OC(=O)c7cc(O)c(c(c7)O)O)c(c(c6c6c(C(=O)O[C@H]5[C@@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)Oc4cc(O)c(c(c4)O)O)cc(O)c(c6O)O)O)O)c(c(c3c3c(C(=O)OC2[C@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C115H82O73/c116-38-1-24(2-39(117)67(38)134)100(156)170-22-59-93(96(182-101(157)25-3-40(118)68(135)41(119)4-25)99(186-103(159)27-7-44(122)70(137)45(123)8-27)114(177-59)187-104(160)28-9-46(124)71(138)47(125)10-28)181-111(167)36-17-54(132)77(144)87(154)89(36)174-56-20-35-66(86(153)79(56)146)64-31(14-51(129)76(143)84(64)151)108(164)180-92-60(23-172-106(35)162)178-115(98(95(92)173-29-11-48(126)72(139)49(127)12-29)185-102(158)26-5-42(120)69(136)43(121)6-26)188-112(168)37-18-55(133)78(145)88(155)90(37)175-57-19-34-65(85(152)80(57)147)63-30(13-50(128)75(142)83(63)150)107(163)179-91-58(21-171-105(34)161)176-113(169)97-94(91)183-109(165)32-15-52(130)73(140)81(148)61(32)62-33(110(166)184-97)16-53(131)74(141)82(62)149/h1-20,58-60,91-99,113-155,169H,21-23H2/t58?,59?,60?,91?,92-,93-,94+,95+,96?,97+,98+,99+,113?,114?,115?/m1/s1
InChIKey	AJHDKYFWRKDQKY-VQPVHUJQSA-N
Formula	C₁₁₅H₈₂O₇₃
HBA	73
HBD	41
MW	2631.85
Rotatable Bonds	21
TPSA	1226.71
LogP	5.04
Number Rings	20
Number Aromatic Rings	14
Heavy Atom Count	188
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	2630.27
Number of Lipinski Rule Violations	4

#	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: 162817194

Nmrshiftdb2: 60067333

No compound-protein relationship available.

No scaffolds available.

Antimicrobial

Absorption

Caco-2 (logPapp): -
Human Oral Bioavailability 20%: -
Human Intestinal Absorption: -
Madin-Darby Canine Kidney: -
Human Oral Bioavailability 50%: -
P-Glycoprotein Inhibitor: -
P-Glycoprotein Substrate: -
Skin Permeability: -

Distribution

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

Metabolism

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

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

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

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

Download SDF