Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 2Target: 14Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18013
- Core Entity Id
- 23198
- Source Entity Count
- 1
- Preferred Name
- Emetine
- Name En
- Pubchem Id
- 10219
- Smiles Canonical
- CCC1C[NH+]2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC
- Molecular Formula
- C29H40N2O4
- Molecular Weight
- 480.6490
- Inchikey
- AUVVAXYIELKVAI-CKBKHPSWSA-N
- Inchi
- InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.9434
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Emetine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Emetine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Emetine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
emetine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Emetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Emetine
Role
alias
Source
HERB_v2
Preferred
No
Name
483-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
483-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6',7',10,11-Tetramethoxyemetan
Role
alias
Source
itcmdb_public
Preferred
No
Name
6',7',10,11-Tetramethoxyemetan
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephaeline methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephaeline methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephaline-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephaline-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Emetine [BAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emetine [BAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Emetinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Emetinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cephaeline
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cephaeline
Role
alias
Source
itcmdb_public
Preferred
No
Name
洋常春藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CHANG CHUN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
English Ivy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Emetine483-18-16',7',10,11-TetramethoxyemetanCephaeline methyl etherCephaline-O-methyl etherEmetinEmetine [BAN]EmetinumMethyl cephaeline洋常春藤YANG CHANG CHUN TENGEnglish Ivy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025036
Tcmid
6771
Tcm Id
181254635
Pub Chem
1021911865426
Tcmbank
TCMBANKIN000009TCMBANKIN053161
Etcm Ingredient
Emetine
Itcmdb Generated
ITX-INGREDIENT-D6D6CCD3C8F6ITX-INGREDIENT-23AC370052B2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
Mol Wt
480.6490000000003
Smiles
CCC1C[NH+]2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC
Mol Log P
4.943400000000004
In Ch Ikey
AUVVAXYIELKVAI-CKBKHPSWSA-N
Tcm Name
洋常春藤
Tcm Name2
YANG CHANG CHUN TENG
Mol2 Path
/TCM_database/2003_3d_all/2706.mol2
Reference
658, 661, 5507
Num Hdonors
1
Tcm Name En
English Ivy
Drug Likeness
0.606
Num Hacceptors
6
Isomeric Smiles
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Canonical Smiles
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
Herb Alias Names
483-18-1EmetinCephaeline methyl etherMethyl cephaeline6',7',10,11-TetramethoxyemetanEmetine [BAN](-)-EmetineCephaline-O-methyl etherEmetinum
Molecular Weight
480.300
Molecular Weight
482.7 g/mol
Molecular Formula
C29H40N2O4
Molecular Formula
C29H42N2O4+2
Molecular Formula
C29H40N2O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.606