Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13767
- Core Entity Id
- 18472
- Source Entity Count
- 1
- Preferred Name
- Caribine
- Name En
- Pubchem Id
- 441590
- Smiles Canonical
- C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.3960
- Inchikey
- YZJARFWVCIXVDT-DVORTUFPSA-N
- Inchi
- InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1
- Isomeric Smiles
- C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6
- Cas Id
- 74483-60-6
- Ob Score
- 37.0647
- Mol Logp
- 1.3658
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caribine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caribine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caribine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caribine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caribine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,17S,22S,23S)-5,7-dioxa-12,21-diazahexacyclo[10.10.1.02,10.04,8.015,23.017,22]tricosa-2,4(8),9,15-tetraen-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,17S,22S,23S)-5,7-dioxa-12,21-diazahexacyclo[10.10.1.02,10.04,8.015,23.017,22]tricosa-2,4(8),9,15-tetraen-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
74483-60-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
74483-60-6
Role
alias
Source
HERB_v2
Preferred
No
Name
74483-60-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9BDJ
Role
alias
Source
TCMBank
Preferred
No
Name
C08522
Role
alias
Source
TCMBank
Preferred
No
Name
C08522
Role
alias
Source
HERB_v2
Preferred
No
Name
C08522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3417
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3417
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID10282693
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10282693
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331599
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10331599
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331599
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106065
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106065
Role
alias
Source
itcmdb_public
Preferred
No
Name
caribine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,17S,22S,23S)-5,7-dioxa-12,21-diazahexacyclo[10.10.1.02,10.04,8.015,23.017,22]tricosa-2,4(8),9,15-tetraen-14-ol74483-60-6AC1L9BDJC08522CHEBI:3417DTXCID10282693DTXSID10331599Q27106065
Cross References
Trusted external identifiers retained for this final record.
Cas
74483-60-6
Herb
HBIN019740
Npass
NPC158067
Tcmid
3197
Tcmsp
MOL012141
Sym Map
SMIT12939SMIT14583
Pub Chem
441590
Tcmbank
TCMBANKIN012838
Etcm Ingredient
Caribine
Itcmdb Generated
ITX-INGREDIENT-A4F0525894DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1
Mol Wt
326.396
Cas Id
74483-60-6
Smiles
C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O
Mol Log P
1.3658
Version
v1,v2
In Ch Ikey
YZJARFWVCIXVDT-DVORTUFPSA-N
Ob Score
37.06465837.0646582437.065
Suppress
1
Num Hdonors
2
Drug Likeness
0.705
Num Hacceptors
5
Isomeric Smiles
C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6
Molecule Weight
326.43
Canonical Smiles
C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O
Herb Alias Names
74483-60-6DTXSID10331599(1R,17S,22S,23S)-5,7-dioxa-12,21-diazahexacyclo[10.10.1.02,10.04,8.015,23.017,22]tricosa-2,4(8),9,15-tetraen-14-olC08522CHEBI:3417DTXCID10282693Q27106065
Molecular Weight
326.160
Molecular Weight
326.39
Molecule Formula
C19H22N2O3
Molecular Formula
C19H22N2O3
Molecular Formula
C19H22N2O3
Molecular Formula
C19H22N2O3
Num Rotatable Bonds
0
Link Ingredient Id
12939.0
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.705