Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16747
- Core Entity Id
- 21784
- Source Entity Count
- 1
- Preferred Name
- Deoxyloganin
- Name En
- Pubchem Id
- 440906
- Smiles Canonical
- CC1CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H26O9
- Molecular Weight
- 374.3860
- Inchikey
- KMHXLGLJTQHEIM-OUEWTLASSA-N
- Inchi
- InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1216
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxyloganin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deoxyloganin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxyloganin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxyloganin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxyloganin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxyloganin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Strychnos sp. (Loganiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
26660-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
26660-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Deoxyloganin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Deoxyloganin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06071
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06071
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18370
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18370
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331539
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331539
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0102070005
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0102070005
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27103035
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27103035
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7S,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-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7S,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-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Strychnos sp. (Loganiaceae)26660-57-17-DeoxyloganinC06071CHEBI:18370DTXSID10331539LMPR0102070005Q27103035methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7S,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-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023372
Npass
NPC264249
Tcmid
5190
Sym Map
SMIT23498
Pub Chem
440906
Tcmbank
TCMBANKIN040207
Etcm Ingredient
Deoxyloganin
Itcmdb Generated
ITX-INGREDIENT-330732B6A7B0ITX-INGREDIENT-637DCFFB44EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1
Mol Wt
374.386
Mol Log P
-1.121599999999999
Version
v2
In Ch Ikey
KMHXLGLJTQHEIM-OUEWTLASSA-N
Suppress
0
Tcm Name2
Strychnos sp. (Loganiaceae)
Mol2 Path
/TCM_database/2007_3d_all/05191.mol2
Reference
658
Num Hdonors
4
Drug Likeness
0.451
Num Hacceptors
9
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
7-Deoxyloganin26660-57-1methyl (1S,4aS,7S,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-carboxylateC06071CHEBI:18370DTXSID10331539LMPR0102070005Q27103035methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Molecular Weight
374.160
Molecular Weight
374.4 g/mol
Molecule Formula
C17H24O11
Molecular Formula
C17H26O9
Molecular Formula
C17H26O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.249
Quantitative Estimate Of Drug Likeness（Qed）
0.451