Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16536
- Core Entity Id
- 21549
- Source Entity Count
- 1
- Preferred Name
- Delavayine a
- Name En
- Pubchem Id
- 101250592
- Smiles Canonical
- CC1C[N+](CC2C1CCC2COC(=O)C3=CC=CC=C3)(C)C
- Molecular Formula
- C19H28NO2+
- Molecular Weight
- 302.4380
- Inchikey
- WIZMGHKBJJVAEH-NRSFXHEJSA-N
- Inchi
- InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[N+](C[C@H]2[C@H]1CC[C@@H]2COC(=O)C3=CC=CC=C3)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2119
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delavayine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delavayine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delavayine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马桶花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA TONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharptooth Incarvillea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
263393-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
263393-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C19H28NO2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C19H28NO2
Role
alias
Source
HERB_v2
Preferred
No
Name
Delavayine-a
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delavayine-a
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马桶花MA TONG HUASharptooth Incarvillea263393-84-6C19H28NO2Delavayine-a[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023112
Npass
NPC140096
Tcmid
4994
Pub Chem
10125059210380207
Tcmbank
TCMBANKIN048632
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m1/s1
Mol Wt
302.438
Mol Log P
3.211900000000002
In Ch Ikey
WIZMGHKBJJVAEH-NRSFXHEJSA-N
Tcm Name
马桶花
Tcm Name2
MA TONG HUA
Mol2 Path
/TCM_database/2007_3d_all/04995.mol2
Reference
3908
Num Hdonors
0
Tcm Name En
Sharptooth Incarvillea
Drug Likeness
0.633
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1C[N+](C[C@H]2[C@H]1CC[C@@H]2COC(=O)C3=CC=CC=C3)(C)C
Canonical Smiles
CC1C[N+](CC2C1CCC2COC(=O)C3=CC=CC=C3)(C)C
Herb Alias Names
[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoateDelavayine-a((4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta(c)pyridin-2-ium-7-yl)methyl benzoateC19H28NO2263393-84-6
Molecular Weight
302.4 g/mol
Molecular Formula
C19H28NO2+
Num Rotatable Bonds
3