Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14653
- Core Entity Id
- 19453
- Source Entity Count
- 1
- Preferred Name
- Cis-centcyamine
- Name En
- Pubchem Id
- 10472191
- 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-WTKPLQERSA-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
Cis-centcyamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-centcyamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-centcyamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-centcyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-centcyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
365540-94-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
365540-94-9
Role
alias
Source
HERB_v2
Preferred
No
Name
75P89E13KK
Role
alias
Source
HERB_v2
Preferred
No
Name
75P89E13KK
Role
alias
Source
itcmdb_public
Preferred
No
Name
Centcyamine, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Centcyamine, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl methoxytryptamine, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaroyl methoxytryptamine, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-75P89E13KK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-75P89E13KK
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-enamide(Z)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide(Z)-centcyamine2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2Z)-365540-94-975P89E13KKCentcyamine, (Z)-Coumaroyl methoxytryptamine, (Z)-UNII-75P89E13KK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020835
Npass
NPC134962
Tcmid
3393
Pub Chem
10472191
Tcmbank
TCMBANKIN045089
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
Smiles
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C=CC3=CC=C(C=C3)O
Mol Log P
3.254200000000002
In Ch Ikey
DAYQHEUNAQSDHV-WTKPLQERSA-N
Mol2 Path
/TCM_database/2007_3d_all/03393.mol2
Reference
5174
Num Hdonors
3
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
Centcyamine, (Z)-Coumaroyl methoxytryptamine, (Z)-UNII-75P89E13KK75P89E13KK2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2Z)-365540-94-9(Z)-centcyamine(Z)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-enamide(Z)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
Molecular Weight
336.4 g/mol
Molecular Formula
C20H20N2O3
Molecular Formula
C20H20N2O3
Num Rotatable Bonds
6