ITCMDBv1
IngredientID 19921

Gbgb

C23H34O15

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19921
Core Entity Id
25321
Source Entity Count
1
Preferred Name
Gbgb
Name En
Pubchem Id
3082301
Smiles Canonical
COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C23H34O15
Molecular Weight
550.5100
Inchikey
FYZYXYLPBWLLGI-AUOPOVQUSA-N
Inchi
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
29307-60-6
Ob Score
45.5770
Mol Logp
-4.4049
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
GBGB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
GBGB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gbgb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gbgb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gbgb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
0NI5399RDZ
Role
alias
Source
HERB_v2
Preferred
No
Name
0NI5399RDZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
29307-60-6
Role
alias
Source
HERB_v2
Preferred
No
Name
29307-60-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
29307-60-6
Role
alias
Source
TCMBank
Preferred
No
Name
A-D-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Genipin 1-
Role
alias
Source
HERB_v2
Preferred
No
Name
Genipin 1-beta-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genipin 1-beta-gentiobioside
Role
alias
Source
TCMBank
Preferred
No
Name
Genipin 1-beta-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genipin 1-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genipin 1-gentiobioside
Role
alias
Source
TCMBank
Preferred
No
Name
Genipin 1-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genipin 1-o-beta-D-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genipin 1-o-beta-D-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genipin 1-|A-D-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genipin-1-O-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Genipin-1-O-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
genipin gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
genipin gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
genipin- 1- O- β- D- gentiobioside
Role
alias
Source
TCMBank
Preferred
No
Name
genipin-1-b-D-gentiobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
genipin-1-b-D-gentiobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
genipin-gentiobioside
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Genipingentiobioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
京尼平;水栀;栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING NI PING;SHUI ZHI;ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Genipa;Bigflower Cape Jasmine;Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,4aS,7aS)-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,7aS)-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester0NI5399RDZ29307-60-6A-D-gentiobiosideCyclopenta(c)pyran-4-carboxylic acid, 1-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1R-(1alpha,4aalpha,7aalpha))-Genipin 1-Genipin 1-beta-gentiobiosideGenipin 1-gentiobiosideGenipin 1-o-beta-D-gentiobiosideGenipin 1-|A-D-gentiobiosideGenipin-1-O-gentiobiosidegenipin gentiobiosidegenipin- 1- O- β- D- gentiobiosidegenipin-1-b-D-gentiobiosidegenipin-gentiobiosidemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylatemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylateGenipingentiobioside京尼平;水栀;栀子JING NI PING;SHUI ZHI;ZHI ZIGenipa;Bigflower Cape Jasmine;Cape Jasmine Fruit

Cross References

Trusted external identifiers retained for this final record.

Cas
29307-60-6
Herb
HBIN027400HBIN027447HBIN027448
Npass
NPC118761
Tcmid
35173402058273
Tcmsp
MOL009038
Sym Map
SMIT10226SMIT15515
Pub Chem
3082301
Tcmbank
TCMBANKIN061413TCMBANKIN053023
Etcm Ingredient
GBGB
Itcmdb Generated
ITX-INGREDIENT-5C55A25F650BITX-INGREDIENT-B9FA7BEBD999

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
Mol Wt
550.5100000000003
Cas Id
29307-60-6
Smiles
COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Mol Log P
-4.404899999999992
Version
v1,v2
In Ch Ikey
FYZYXYLPBWLLGI-AUOPOVQUSA-N
Ob Score
45.57745.5774475545.577448
Suppress
0
Tcm Name
京尼平;水栀;栀子
Tcm Name2
JING NI PING;SHUI ZHI;ZHI ZI
Mol2 Path
/TCM_database/2003_3d_all/3279.mol2
Reference
2, 4524, 5508
Num Hdonors
8
Tcm Name En
Genipa;Bigflower Cape Jasmine;Cape Jasmine Fruit
Drug Likeness
0.105
Num Hacceptors
15
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecule Weight
550.57
Canonical Smiles
COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
Genipin 1-gentiobioside29307-60-6genipin gentiobiosideGenipin 1-o-beta-D-gentiobiosidegenipin-1-b-D-gentiobiosideGenipin 1-beta-gentiobiosideGenipin 1-|A-D-gentiobiosideGenipin-1-O-gentiobiosidemethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate0NI5399RDZ
Molecular Weight
550.190
Molecular Weight
550.51g/mol
Molecule Formula
C23H34O15
Molecular Formula
C23H34O15
Molecular Formula
C23H34O15
Molecular Formula
C23H34O15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.105