Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17860
- Core Entity Id
- 23025
- Source Entity Count
- 1
- Preferred Name
- Echitamine
- Name En
- Pubchem Id
- 12309276
- Smiles Canonical
- CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
- Molecular Formula
- C22H29N2O4+
- Molecular Weight
- 385.4840
- Inchikey
- AFJPGVUCVDCFPM-MLIPYVIESA-N
- Inchi
- InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24?/m0/s1
- Isomeric Smiles
- C/C=C\1/C[N+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3889
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Echitamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Echitamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
echitamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6871-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6871-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFJPGVUCVDCFPM-MLIPYVIESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFJPGVUCVDCFPM-MLIPYVIESA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761653
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761653
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801318327
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801318327
Role
alias
Source
HERB_v2
Preferred
No
Name
Ditaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ditaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6871-44-9AFJPGVUCVDCFPM-MLIPYVIESA-NAKOS040761653DTXSID801318327DitaineMethyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024815
Tcmid
6698
Pub Chem
12309276137795385
Tcmbank
TCMBANKIN016360
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24?/m0/s1
Mol Wt
385.484
Smiles
CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
Mol Log P
1.388899999999999
In Ch Ikey
AFJPGVUCVDCFPM-MLIPYVIESA-N
Num Hdonors
3
Drug Likeness
0.407
Num Hacceptors
5
Isomeric Smiles
C/C=C\1/C[N+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
Canonical Smiles
CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
Herb Alias Names
6871-44-9DitaineAFJPGVUCVDCFPM-MLIPYVIESA-NDTXSID801318327AKOS040761653Methyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
Molecular Weight
385.5 g/mol
Molecular Formula
C22H29N2O4+
Molecular Formula
C22H29N2O4+
Num Rotatable Bonds
2