Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 9Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14059
- Core Entity Id
- 18795
- Source Entity Count
- 1
- Preferred Name
- Cephaeline
- Name En
- Pubchem Id
- 442195
- Smiles Canonical
- CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
- Molecular Formula
- C28H38N2O4
- Molecular Weight
- 466.6220
- Inchikey
- DTGZHCFJNDAHEN-OZEXIGSWSA-N
- Inchi
- InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/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)O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.6404
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cephaeline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cephaeline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cephaeline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cephaeline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Cephaeline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Cephaeline
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
483-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7',10,11-Trimethoxyemetan-6'-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7',10,11-Trimethoxyemetan-6'-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3533
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3533
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephaelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephaelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cepheline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cepheline
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydropsychotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydropsychotrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QA971541A1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QA971541A1
Role
alias
Source
itcmdb_public
Preferred
No
Name
吐根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ipecacuanha
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Cephaeline(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol483-17-07',10,11-Trimethoxyemetan-6'-olCHEBI:3533CephaelinCephelineDihydropsychotrineUNII-QA971541A1吐根TU GENIpecacuanha
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020106
Npass
NPC284183
Tcmid
3400
Tcm Id
245535820
Pub Chem
442195
Tcmbank
TCMBANKIN003362TCMBANKIN050743
Etcm Ingredient
Cephaeline
Itcmdb Generated
ITX-INGREDIENT-E0512D5C3E0EITX-INGREDIENT-74106DFC5749
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Mol Wt
466.6220000000002
Smiles
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Mol Log P
4.640400000000004
In Ch Ikey
DTGZHCFJNDAHEN-OZEXIGSWSA-N
Tcm Name
吐根
Tcm Name2
TU GEN
Mol2 Path
/TCM_database/2003_3d_all/1291.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Ipecacuanha
Drug Likeness
0.647
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)O)OC)OC)OC
Canonical Smiles
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
Herb Alias Names
483-17-0CephaelinCephelineDihydropsychotrine(-)-Cephaeline7',10,11-Trimethoxyemetan-6'-olCHEBI:3533(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-olUNII-QA971541A1
Molecular Weight
466.280
Molecular Weight
466.6 g/mol
Molecular Formula
C28H38N2O4
Molecular Formula
C28H38N2O4
Molecular Formula
C28H38N2O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.647