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Hirtellin D

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	OC[C@H]1OC2OC(=O)c3cc(O)c(c(c3)Oc3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](OC(=O)c4cc(c(Oc5c(C(=O)O[C@@H]2C(C1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c4)O)OC1[C@H](C3OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1)cc(c(c2O)O)O)O)O)O
InChI	InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)112-62(96)18-5-27(74)41(83)34(8-18)102-51-21(11-30(77)44(86)49(51)91)65(99)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89)37(19)38-20(64(98)106-54)10-29(76)43(85)48(38)90)104-68(58)111-61(95)17-6-32(79)53(33(80)7-17)105-52-22(66(100)109-57)12-31(78)45(87)50(52)92/h1-12,35-36,46,54-58,67-92H,13-14H2/t35-,36?,46?,54-,55?,56?,57-,58+,67?,68+/m1/s1
InChIKey	PFUDAMHTVMSQNA-RCTFSQJESA-N
Formula	C₆₈H₅₀O₄₄
HBA	44
HBD	24
MW	1571.1
Rotatable Bonds	5
TPSA	732.84
LogP	2.19
Number Rings	13
Number Aromatic Rings	8
Heavy Atom Count	112
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	1570.17
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix nilotica	Tamaricaceae	Plantae	189799

Showing of synonyms

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: 162880718

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(O4)OC(=O)c7ccc(cc7)Oc8c(cccc8)C(=O)OC9C(OCCC9OC(=O)c1ccccc1)OC(=O)c1cc(ccc1)Oc1c(C(=O)O6)cccc1

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1C(=O)OC2CCOC(OC(=O)c3cc(ccc3)Oc4c(C(=O)O5)cccc4)C2OC(=O)c(cccc6)c6Oc(cc7)ccc7C(=O)OC(O8)C5CC(OC(=O)c9cccc1)C8COC(=O)c(c2c19)cccc2

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(O4)OC(=O)c7ccc(cc7)Oc8c(cccc8)C(=O)OC9C(OCCC9)OC(=O)c1cc(ccc1)Oc1c(C(=O)O6)cccc1

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC5C(O4)OC(=O)c6ccc(cc6)Oc7c(cccc7)C(=O)OC8C(OCCC8)OC(=O)c9cc(ccc9)Oc1c(C(=O)O5)cccc1

Level: 0

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1571.1 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 6042193959770906427392.000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 789644549698979200000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.080
Plasma Protein Binding: -4.44
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: 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: Inhibitor

Excretion

Clearance: 10.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -18365341031245287522304.000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -7498789120583782.000
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.050
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Toxic
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -1433166796218303820068814848.000
Rat (Acute): 1155789754953.020
Rat (Chronic Oral): 3074016948303014912.000
Fathead Minnow: 1809068299175117308559360.000
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: 161191559117665757839753216.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -89606407693904445440.000
Log(P): -10431243903464072
Log S: -10.6
Log(Vapor Pressure): -5307956763456532000000000
Melting Point: -1612897369261504500
pKa Acid: -38676835969375530000000
pKa Basic: -311153936240838050000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7405
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.7405
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	4	0.7271
Thermolysin	P00800	THER_BACTH	Bacillus thermoproteolyticus	4	0.7271

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