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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8319
- Core Entity Id
- 12417
- Source Entity Count
- 1
- Preferred Name
- 7-deoxy-8-epi-loganicacid
- Name En
- Pubchem Id
- 443332
- Smiles Canonical
- CC1CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C16H24O9
- Molecular Weight
- 360.3590
- Inchikey
- DSXFHNSGLYXPNG-PKUPRILXSA-N
- Inchi
- InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2100
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Deoxy-8-Epi-Loganicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Deoxy-8-epi-loganic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Deoxy-8-epi-loganic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-deoxy-8-epi-loganicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-deoxy-8-epi-loganicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
波斯益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SI YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Persia Motherwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Deoxy-8-epi-loganic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Deoxy-8-epi-loganic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epideoxyloganic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Epideoxyloganic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
88668-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
88668-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyloganate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyloganate
Role
alias
Source
HERB_v2
Preferred
No
Name
C-8-(S)-7-Deoxyloganic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C-8-(s)-7-deoxyloganicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
秘鲁钩藤* U
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI LU GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Uña de Gato (Cat’s Claw)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4aR,7S,7aS)-1-(I(2)-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Epideoxyloganic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
86363-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, (1R,4aR,7S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101108303
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Deoxy-8-epi-loganic acid波斯益母草BO SI YI MU CAOPersia Motherwort*(1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid7-Methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate8-Epideoxyloganic acid88668-99-9DeoxyloganateC-8-(S)-7-Deoxyloganic acidC-8-(s)-7-deoxyloganicacid秘鲁钩藤* UBI LU GOU TENGUña de Gato (Cat’s Claw)(1R,4aR,7S,7aS)-1-(I(2)-D-Glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-4-carboxylic acid(1R,4aR,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid5-Epideoxyloganic acid86363-69-1Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, (1R,4aR,7S,7aS)-DTXSID101108303
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013158HBIN013717HBIN019221
Npass
NPC42459
Tcmid
3829551885189
Sym Map
SMIT15000
Pub Chem
443332158940
Tcmbank
TCMBANKIN044392TCMBANKIN016088TCMBANKIN060590
Etcm Ingredient
7-Deoxy-8-epi-loganic acid
Itcmdb Generated
ITX-INGREDIENT-B6D144A69069ITX-INGREDIENT-B86498A38D50ITX-INGREDIENT-851496F1405B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
360.359
Smiles
CC1CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-1.209999999999999
Version
v1,v2
In Ch Ikey
DSXFHNSGLYXPNG-PKUPRILXSA-N
Suppress
0
Tcm Name
波斯益母草
Tcm Name2
BO SI YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/05189.mol2
Reference
2448, 2499, 3908
Num Hdonors
5
Tcm Name En
Persia Motherwort*
Drug Likeness
0.417
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
8-Epideoxyloganic acid88668-99-9(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid7-Deoxy-8-epi-loganic acidDeoxyloganate(1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid(1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid7-Methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate
Molecular Weight
360.140
Molecular Weight
360.36 g/mol
Molecule Formula
C16H24O9
Molecular Formula
C16H24O9
Molecular Formula
C16H24O9
Molecular Formula
C16H24O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.417