Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32952
- Core Entity Id
- 39819
- Source Entity Count
- 1
- Preferred Name
- Secologanoside
- Name En
- Pubchem Id
- 14136854
- Smiles Canonical
- C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O
- Molecular Formula
- C16H22O11
- Molecular Weight
- 390.3410
- Inchikey
- RGTONEMDTVVDMY-GRTPNEQMSA-N
- Inchi
- InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O
- Cas Id
- Ob Score
- 26.9190
- Mol Logp
- -1.9792
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Secologanoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Secologanoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secologanoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Secologanoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
secologanoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
secologanoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,4S)-4-(Carboxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S)-4-(Carboxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
59472-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
59472-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34172
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34172
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760115
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760115
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67516
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67516
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6876
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6876
Role
alias
Source
HERB_v2
Preferred
No
Name
Secologanoside 7-methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Secologanoside 7-methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S)-4-(Carboxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid59472-23-0AC-34172AKOS040760115DA-67516HY-N6876Secologanoside 7-methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043579
Npass
NPC217853
Tcmid
25311
Tcmsp
MOL003071
Sym Map
SMIT05205
Pub Chem
14136854
Tcmbank
TCMBANKIN048754
Etcm Ingredient
secologanoside
Itcmdb Generated
ITX-INGREDIENT-F6B34A97DA96
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
390.3410000000001
Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O
Mol Log P
-1.979199999999998
Version
v1,v2
In Ch Ikey
RGTONEMDTVVDMY-GRTPNEQMSA-N
Ob Score
26.91926.9190667926.919067
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/7622.mol2
Reference
2
Num Hdonors
6
Drug Likeness
0.265
Num Hacceptors
9
Isomeric Smiles
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O
Molecule Weight
388.36
Canonical Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O
Herb Alias Names
59472-23-0(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acidSecologanoside 7-methyl ester(2S,3R,4S)-4-(Carboxymethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acidHY-N6876AKOS040760115AC-34172DA-67516
Molecular Weight
390.120
Molecular Weight
390.34 g/mol
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Molecular Formula
C16H22O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.265