Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13454
- Core Entity Id
- 18123
- Source Entity Count
- 1
- Preferred Name
- Calycanthine
- Name En
- Pubchem Id
- 5392245
- Smiles Canonical
- CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
- Molecular Formula
- C22H26N4
- Molecular Weight
- 346.4780
- Inchikey
- XSYCDVWYEVUDKQ-GXRSIYKFSA-N
- Inchi
- InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C
- Cas Id
- 595-05-1
- Ob Score
- Mol Logp
- 3.0366
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calycanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calycanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calycanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
calycanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
595-05-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
595-05-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CALYCANTHINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CALYCANTHINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3333
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3333
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-CALYCANTHINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-CALYCANTHINE
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-857-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-857-7
Role
alias
Source
HERB_v2
Preferred
No
Name
F62N8QPR7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
F62N8QPR7V
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 99016
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-99016
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F62N8QPR7V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F62N8QPR7V
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
595-05-1CALYCANTHINE [MI]CHEBI:3333D-CALYCANTHINEEINECS 209-857-7F62N8QPR7VNSC 99016NSC-99016UNII-F62N8QPR7V
Cross References
Trusted external identifiers retained for this final record.
Cas
595-05-1
Herb
HBIN019422
Npass
NPC252794
Tcmid
3002
Tcm Id
1037510376103771650216503165046009
Pub Chem
5392245
Tcmbank
TCMBANKIN027726
Etcm Ingredient
Calycanthine
Itcmdb Generated
ITX-INGREDIENT-CEB33FF3FB6A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
Mol Wt
346.4780000000002
Cas Id
595-05-1
Smiles
CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
Mol Log P
3.036600000000002
In Ch Ikey
XSYCDVWYEVUDKQ-GXRSIYKFSA-N
Num Hdonors
2
Drug Likeness
0.768
Num Hacceptors
4
Isomeric Smiles
CN1CC[C@@]23[C@@H]4NC5=CC=CC=C5[C@@]2([C@@H]1NC6=CC=CC=C36)CCN4C
Canonical Smiles
CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
Herb Alias Names
595-05-1UNII-F62N8QPR7VF62N8QPR7VCHEBI:3333D-CALYCANTHINEEINECS 209-857-7CALYCANTHINE [MI]NSC 99016NSC-99016
Molecular Weight
346.220
Molecular Weight
346.47
Molecular Formula
C22H26N4
Molecular Formula
C22H26N4
Molecular Formula
C22H26N4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.768