ITCMDBv1
IngredientID 38044

1,2-di-o-galloyl-4,6-o-(s)-hexahydroxydi-phenoyl-beta-d-glucopyranose

C34H26O22

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38044
Core Entity Id
61373
Source Entity Count
1
Preferred Name
1,2-di-o-galloyl-4,6-o-(s)-hexahydroxydi-phenoyl-beta-d-glucopyranose
Name En
Pubchem Id
101259865
Smiles Canonical
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Molecular Formula
C34H26O22
Molecular Weight
786.5600
Inchikey
OEAQELZCLQUGBM-BPBQHLHPSA-N
Inchi
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27+,28-,29-,34+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.6850
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
4
Drug Likeness
0.0770
Polar Surface Area
377.0000
Molecular Volume
448.0000
Alogp
2.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1,2-Di-O-galloyl-4,6-O-(S)-hexahydroxydiphenoyl--beta-D-glucopyranose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-di-o-galloyl-4,6-o-(s)-hexahydroxydi-phenoyl-beta-d-glucopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-di-o-galloyl-4,6-o-(s)-hexahydroxydi-phenoyl-beta-d-glucopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-di-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Punica granatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2-Di-O-galloyl-4,6-O-(S)-hexahydroxydiphenoyl--beta-D-glucopyranose1,2-di-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl beta-D-glucopyranoside石榴皮Punica granatum14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000834
Npass
NPC293344
Tcmid
5520
Pub Chem
101259865
Tcmbank
TCMBANKIN035539
Etcm Ingredient
1,2-Di-O-galloyl-4,6-O-(S)-hexahydroxydiphenoyl--beta-D-glucopyranose1,2-di-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-77CB6611E395ITX-INGREDIENT-005648D7F02AITX-INGREDIENT-08A02E6C51AF

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
In Ch I
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27+,28-,29-,34+/m1/s1
Mol Wt
786.5600000000004
Smiles
c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]3([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])O[H])OC(=O)c(c([H])c(O[H]) c(O[H])c5O[H])c56)O3)c6c1O[H]
37 Flag
37
C Count
34
Mol Log P
0.6850000000000023
N Count
0
O Count
22
P Count
0
S Count
0
In Ch Ikey
OEAQELZCLQUGBM-BPBQHLHPSA-N
Tcm Name
石榴皮
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/1,2-di-O-Galloyl-4,6-O-(S)-hexahydroxydiphenoyl beta-D-glucopyranoside.mol2
Num Hdonors
13
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
13
Drug Likeness
0.077
Num Hacceptors
22
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Num H Acceptors
22
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
Molecular Weight
786.090
Molecular Volume
448
Molecular Weight
787
Molecular Formula
C34H26O22
Molecular Formula
C34H26O22
Molecular Formula
C34H26O22
Num Rotatable Bonds
4
Num Rotatable Bonds
6
Molecular Polar Surface Area
377
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.077