Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15242
- Core Entity Id
- 20108
- Source Entity Count
- 1
- Preferred Name
- Coronaridine
- Name En
- Pubchem Id
- 122393135
- Smiles Canonical
- CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
- Molecular Formula
- C21H26N2O2
- Molecular Weight
- 338.4510
- Inchikey
- NVVDQMVGALBDGE-PZXGUROGSA-N
- Inchi
- InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1
- Isomeric Smiles
- CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
- Cas Id
- 467-77-6
- Ob Score
- 34.9655
- Mol Logp
- 3.2552
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronaridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coronaridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronaridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronaridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coronaridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Coronaridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Coronaridine
Role
alias
Source
HERB_v2
Preferred
No
Name
467-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
467-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3887
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3887
Role
alias
Source
HERB_v2
Preferred
No
Name
Coronardine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronardine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-398-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-398-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ibogamine-18-carboxylic Acid Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Ibogamine-18-carboxylic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ibogamine-18-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ibogamine-18-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 127490
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 127490
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2343450
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2343450
Role
alias
Source
itcmdb_public
Preferred
No
Name
coronaridine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Coronaridine467-77-6CHEBI:3887CoronardineEINECS 207-398-7Ibogamine-18-carboxylic Acid Methyl EsterMethyl ibogamine-18-carboxylateNSC 127490SCHEMBL2343450
Cross References
Trusted external identifiers retained for this final record.
Cas
467-77-6
Herb
HBIN021513
Tcmid
4080
Tcmsp
MOL004180
Sym Map
SMIT06143
Tcm Id
1044310444104451044616640166411981119812198131981422184221855482
Pub Chem
1223931351376284782472143227817364269097348992471773
Tcmbank
TCMBANKIN009362
Etcm Ingredient
Coronaridine
Itcmdb Generated
ITX-INGREDIENT-5F98B10503F5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1
Mol Wt
338.4510000000001
Cas Id
467-77-6
Smiles
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Mol Log P
3.255200000000001
Version
v1,v2
In Ch Ikey
NVVDQMVGALBDGE-PZXGUROGSA-N
Ob Score
34.965520734.96552134.966
Suppress
0
Num Hdonors
1
Drug Likeness
0.855
Num Hacceptors
3
Isomeric Smiles
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Molecule Weight
338.49
Canonical Smiles
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
Herb Alias Names
Methyl ibogamine-18-carboxylate467-77-6Coronardine(-)-CoronaridineIbogamine-18-carboxylic Acid Methyl EsterCHEBI:3887EINECS 207-398-7NSC 127490SCHEMBL2343450
Molecular Weight
338.200
Molecular Weight
338.44
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Molecular Formula
C21H26N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.855