ITCMDBv1
IngredientID 7926

6″-o-trans-sinapoylgenipin gentiobioside

C34H48O11

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7926
Core Entity Id
11985
Source Entity Count
1
Preferred Name
6″-o-trans-sinapoylgenipin gentiobioside
Name En
Pubchem Id
102112543
Smiles Canonical
[C@]12([H])[C@]([H])(C(C([H])([H])O[H])=C([H])C1([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O [H])[C@@]([H])(C([H])([H])OC(\C([H])=C([H])\c5c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c5[H])=O)O4)O3)OC([H])=C2C(OC([H])([H])[H])=O
Molecular Formula
C34H48O11
Molecular Weight
632.7470
Inchikey
CRDWYCSWUMQZMG-AFEHOZQFSA-N
Inchi
InChI=1S/C34H48O11/c1-20(13-9-15-22(3)17-35)11-7-8-12-21(2)14-10-16-23(4)32(41)45-34-28(37)25(6)24(5)27(44-34)19-42-33-31(40)30(39)29(38)26(18-36)43-33/h7-17,24-31,33-34,36-40H,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+,23-16+/t24-,25-,26+,27+,28+,29+,30-,31+,33+,34-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)O)C
Cas Id
Ob Score
Mol Logp
2.3568
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
13
Drug Likeness
0.0870
Polar Surface Area
279.0000
Molecular Volume
472.0000
Alogp
-2.0000

Names

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

Name
6''-O-trans-sinapoylgenipin gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6''-O-trans-sinapoylgenipin gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6″-O-Trans-Sinapoylgenipin Gentiobioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6″-o-trans-sinapoylgenipin gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6″-o-trans-sinapoylgenipin gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gardenia jasminoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6''-O-trans-sinapoylgenipin gentiobioside栀子Gardenia jasminoides2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012724
Npass
NPC226841
Tcmid
40184
Sym Map
SMIT21925
Pub Chem
102112543
Tcmbank
TCMBANKIN002102
Etcm Ingredient
6''-O-trans-sinapoylgenipin gentiobioside
Itcmdb Generated
ITX-INGREDIENT-7ECD2F915264ITX-INGREDIENT-9613645D7B19ITX-INGREDIENT-EE71C9C9F05E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C34H48O11/c1-20(13-9-15-22(3)17-35)11-7-8-12-21(2)14-10-16-23(4)32(41)45-34-28(37)25(6)24(5)27(44-34)19-42-33-31(40)30(39)29(38)26(18-36)43-33/h7-17,24-31,33-34,36-40H,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+,23-16+/t24-,25-,26+,27+,28+,29+,30-,31+,33+,34-/m0/s1
Mol Wt
632.7470000000002
Smiles
[C@]12([H])[C@]([H])(C(C([H])([H])O[H])=C([H])C1([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O [H])[C@@]([H])(C([H])([H])OC(\C([H])=C([H])\c5c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c5[H])=O)O4)O3)OC([H])=C2C(OC([H])([H])[H])=O
37 Flag
37
C Count
34
Mol Log P
2.356800000000001
N Count
0
O Count
19
P Count
0
S Count
0
Version
v2
In Ch Ikey
CRDWYCSWUMQZMG-AFEHOZQFSA-N
Suppress
0
Tcm Name
栀子
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/栀子/structure/6''-O-trans-sinapoylgenipin gentiobioside.mol2
Num Hdonors
5
Tcm Name En
Gardenia jasminoides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
8
Drug Likeness
0.087
Num Hacceptors
11
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)O)C
Num H Acceptors
19
Canonical Smiles
CC1C(C(C(OC1COC2C(C(C(C(O2)CO)O)O)O)OC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C)O)C
Molecular Weight
756.250
Molecular Volume
472
Molecular Weight
757
Molecular Formula
C34H44O19
Molecular Formula
C34H44O19
Molecular Formula
C34H48O11
Num Rotatable Bonds
13
Num Rotatable Bonds
15
Molecular Polar Surface Area
279
Fda Maximum Daily Dose (Fdamdd)
0.582
Quantitative Estimate Of Drug Likeness（Qed）
0.059