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Hirtellin T2
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
- Class: Tannin
| Canonical Smiles | O=C(c1cc(O)c(c(c1)O)O)OC1[C@@H]2OC(=O)c3cc(O)c(c(c3Oc3cc(cc(c3O)O)C(=O)OC3O[C@@H]4COC(=O)c5cc(O)c(c(c5c5c(C(=O)OC4C([C@H]3OC(=O)c3cc(O)c(c(c3Oc3cc(C(=O)O[C@H]4[C@@H](OC(=O)c6c(Oc7cc(C(=O)O[C@@H]2OC2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)cc(O)c7O)c(O)c(c(c6)O)O)C(OC(=O)c1cc(O)c(c(c1)O)O)[C@H]1C(O4)COC(=O)c2c(c4c(C(=O)O1)cc(O)c(c4O)O)c(O)c(c(c2)O)O)cc(c3O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C123H84O78/c124-40-1-25(2-41(125)70(40)142)106(166)193-100-97-61(22-181-112(172)31-13-49(133)76(148)85(157)64(31)67-34(115(175)190-97)16-52(136)79(151)88(67)160)187-121-103(100)196-118(178)37-19-55(139)82(154)91(163)94(37)184-59-11-29(8-47(131)74(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(143)43(127)4-26)98-62(188-122)23-182-113(173)32-14-50(134)77(149)86(158)65(32)68-35(116(176)191-98)17-53(137)80(152)89(68)161)198-120(180)39-21-57(141)84(156)93(165)96(39)186-60-12-30(9-48(132)75(60)147)111(171)201-123-105(197-119(179)38-20-56(140)83(155)92(164)95(38)185-58-10-28(109(169)199-121)7-46(130)73(58)145)102(195-108(168)27-5-44(128)72(144)45(129)6-27)99-63(189-123)24-183-114(174)33-15-51(135)78(150)87(159)66(33)69-36(117(177)192-99)18-54(138)81(153)90(69)162/h1-21,61-63,97-105,121-165H,22-24H2/t61-,62?,63?,97?,98-,99-,100?,101?,102?,103-,104+,105+,121?,122+,123+/m1/s1 |
| InChIKey | WTOFZTCSTAKVFL-JDOHPSMSSA-N |
| Formula | C123H84O78 |
| HBA | 78 |
| HBD | 42 |
| MW | 2809.95 |
| Rotatable Bonds | 6 |
| TPSA | 1299.54 |
| LogP | 6.2 |
| Number Rings | 22 |
| Number Aromatic Rings | 15 |
| Heavy Atom Count | 201 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.15 |
| Exact Mass | 2808.26 |
| Number of Lipinski Rule Violations | 4 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tamarix nilotica | Tamaricaceae | Plantae | 189799 |
| 2 | Tamarix nilotica | Tamaricaceae | Plantae | 189799 |
Showing of synonyms
Hirtellin T2
- Orabi MA, Taniguchi S, et al. (2016). Hydrolyzable tannins of Tamaricaceous plants. 7.1 Structures and cytotoxic properties of oligomeric ellagitannins from leaves of Tamarix nilotica and cultured tissues of Tamarix tetrandra. Journal of Natural Products,2016,79(4),984-995. [View] [PubMed]
- Orabi MA, Taniguchi S, et al. (2013). Hydrolyzable tannins of tamaricaceous plants. V. Structures of monomeric-trimeric tannins and cytotoxicity of macrocyclic-type tannins isolated from Tamarix nilotica. Journal of Natural Products,2013,76(5),947-956. [View] [PubMed]
Pubchem:
162825643
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -
- Human Oral Bioavailability 20%
- -
- Human Intestinal Absorption
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- Madin-Darby Canine Kidney
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- Human Oral Bioavailability 50%
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- P-Glycoprotein Inhibitor
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- P-Glycoprotein Substrate
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- Skin Permeability
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Distribution
- Blood-Brain Barrier (CNS)
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- Blood-Brain Barrier
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- Fraction Unbound (Human)
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- Plasma Protein Binding
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- Steady State Volume of Distribution
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Metabolism
- Breast Cancer Resistance Protein
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- CYP 1A2 Inhibitor
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- CYP 1A2 Substrate
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- CYP 2C19 Inhibitor
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- CYP 2C19 Substrate
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- CYP 2C9 Inhibitor
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- CYP 2C9 Substrate
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- CYP 2D6 Inhibitor
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- CYP 2D6 Substrate
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- CYP 3A4 Inhibitor
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- CYP 3A4 Substrate
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- OATP1B1
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- OATP1B3
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Excretion
- Clearance
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- Organic Cation Transporter 2
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- Half-Life of Drug
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Toxicity
- AMES Mutagenesis
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- Avian
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- Bee
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- Bioconcentration Factor
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- Biodegradation
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- Carcinogenesis
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- Crustacean
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- Liver Injury I (DILI)
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- Eye Corrosion
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- Eye Irritation
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- Maximum Tolerated Dose
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- Liver Injury II
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- hERG Blockers
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- Daphnia Maga
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- Micronucleos
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- NR-AhR
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- NR-AR
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- NR-AR-LBD
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- NR-Aromatase
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- NR-ER
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- NR-ER-LBD
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- NR-GR
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- NR-PPAR-gamma
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- NR-TR
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- T. Pyriformis
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- Rat (Acute)
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- Rat (Chronic Oral)
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- Fathead Minnow
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- Respiratory Disease
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- Skin Sensitisation
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- SR-ARE
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- SR-ATAD5
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- SR-HSE
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- SR-MMP
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- SR-p53
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General Properties
- Boiling Point
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- Hydration Free Energy
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- Log(D) at pH=7.4
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- Log(P)
- -
- Log S
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- Log(Vapor Pressure)
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- Melting Point
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- pKa Acid
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- pKa Basic
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No predicted protein targets found for this compound.