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
- 14046
- Core Entity Id
- 18781
- Source Entity Count
- 1
- Preferred Name
- Centcyamine
- Name En
- Pubchem Id
- 636923
- Smiles Canonical
- COC1=CC2=C(C=C1)NC=C2CCNC(=O)C=CC3=CC=C(C=C3)O
- Molecular Formula
- C20H20N2O3
- Molecular Weight
- 336.3910
- Inchikey
- DAYQHEUNAQSDHV-RUDMXATFSA-N
- Inchi
- InChI=1S/C20H20N2O3/c1-25-17-7-8-19-18(12-17)15(13-22-19)10-11-21-20(24)9-4-14-2-5-16(23)6-3-14/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+
- Isomeric Smiles
- COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C/C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2542
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Centcyamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Centcyamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Centcyamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
矢车菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI CHE JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cornflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-N-(4-hydroxycinnamoyl)-5-methoxytryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-N-(4-hydroxycinnamoyl)-5-methoxytryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
366452-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
366452-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clotholine
Role
alias
Source
HERB_v2
Preferred
No
Name
Clotholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumaroyl methoxytryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl methoxytryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumaroyl methoxytryptamine [INCI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl methoxytryptamine [INCI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumaroyl methoxytryptamine, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl methoxytryptamine, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HE37GBK28Q
Role
alias
Source
HERB_v2
Preferred
No
Name
HE37GBK28Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HE37GBK28Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HE37GBK28Q
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
矢车菊SHI CHE JUCornflower(E)-N-(4-hydroxycinnamoyl)-5-methoxytryptamine2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2E)-366452-03-1ClotholineCoumaroyl methoxytryptamineCoumaroyl methoxytryptamine [INCI]Coumaroyl methoxytryptamine, (E)-HE37GBK28QUNII-HE37GBK28Q
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020089
Npass
NPC123705
Tcmid
3392
Pub Chem
636923
Tcmbank
TCMBANKIN042476
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20N2O3/c1-25-17-7-8-19-18(12-17)15(13-22-19)10-11-21-20(24)9-4-14-2-5-16(23)6-3-14/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+
Mol Wt
336.391
Mol Log P
3.254200000000002
In Ch Ikey
DAYQHEUNAQSDHV-RUDMXATFSA-N
Tcm Name
矢车菊
Tcm Name2
SHI CHE JU
Mol2 Path
/TCM_database/2007_3d_all/03392.mol2
Reference
5174
Num Hdonors
3
Tcm Name En
Cornflower
Drug Likeness
0.605
Num Hacceptors
3
Isomeric Smiles
COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C/C3=CC=C(C=C3)O
Canonical Smiles
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C=CC3=CC=C(C=C3)O
Herb Alias Names
ClotholineCoumaroyl methoxytryptamineUNII-HE37GBK28QCoumaroyl methoxytryptamine, (E)-HE37GBK28QCoumaroyl methoxytryptamine [INCI]366452-03-12-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2E)-(E)-N-(4-hydroxycinnamoyl)-5-methoxytryptamine
Molecular Weight
336.4 g/mol
Molecular Formula
C20H20N2O3
Num Rotatable Bonds
6