Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31928
- Core Entity Id
- 38679
- Source Entity Count
- 1
- Preferred Name
- Riddelline
- Name En
- Pubchem Id
- 5281744
- Smiles Canonical
- CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
- Molecular Formula
- C18H23NO6
- Molecular Weight
- 349.3830
- Inchikey
- SVCNNZDUGWLODJ-RAYFHMIRSA-N
- Inchi
- InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
- Isomeric Smiles
- C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
- Cas Id
- 23246-96-0
- Ob Score
- 98.9030
- Mol Logp
- 0.0853
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Riddelline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Riddelline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Riddelline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Riddelline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Riddelline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18-Hydroxyseneciphylline
Role
alias
Source
HERB_v2
Preferred
No
Name
18-Hydroxyseneciphylline
Role
alias
Source
itcmdb_public
Preferred
No
Name
23246-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
23246-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4712
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4712
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7147
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 7147
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riddeliin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riddeliin
Role
alias
Source
HERB_v2
Preferred
No
Name
Riddeliine
Role
alias
Source
HERB_v2
Preferred
No
Name
Riddeliine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riddeline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riddeline
Role
alias
Source
HERB_v2
Preferred
No
Name
Riddelliine
Role
alias
Source
HERB_v2
Preferred
No
Name
Riddelliine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-81YO8GX9J8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-81YO8GX9J8
Role
alias
Source
HERB_v2
Preferred
No
Name
riddelline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18-Hydroxyseneciphylline23246-96-0CCRIS 4712HSDB 7147RiddeliinRiddeliineRiddelineRiddelliineUNII-81YO8GX9J8
Cross References
Trusted external identifiers retained for this final record.
Cas
23246-96-0
Herb
HBIN042317
Tcmid
18827
Tcmsp
MOL008146
Sym Map
SMIT09471SMIT17482
Pub Chem
5281744
Tcmbank
TCMBANKIN001478
Etcm Ingredient
Riddelline
Itcmdb Generated
ITX-INGREDIENT-ECE7D6573F17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1
Mol Wt
349.3830000000001
Cas Id
23246-96-0
Smiles
CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
Mol Log P
0.08530000000000004
Version
v1,v2
In Ch Ikey
SVCNNZDUGWLODJ-RAYFHMIRSA-N
Ob Score
98.90398.903121898.903122
Suppress
1
Num Hdonors
2
Drug Likeness
0.393
Num Hacceptors
7
Isomeric Smiles
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
Molecule Weight
349.42
Canonical Smiles
CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
Herb Alias Names
Riddelliine23246-96-0RiddeliinRiddelineRiddeliineCCRIS 471218-HydroxyseneciphyllineHSDB 7147UNII-81YO8GX9J8
Molecular Weight
349.150
Molecular Weight
349.38
Molecular Formula
C18H23NO6
Molecular Formula
C18H23NO6
Molecular Formula
C18H23NO6
Num Rotatable Bonds
1
Link Ingredient Id
9471.0
Fda Maximum Daily Dose (Fdamdd)
0.681
Quantitative Estimate Of Drug Likeness（Qed）
0.393