Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29682
- Core Entity Id
- 36176
- Source Entity Count
- 1
- Preferred Name
- Phlegmariurine c
- Name En
- Pubchem Id
- 163967
- Smiles Canonical
- CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1
- Molecular Formula
- C32H44N2O4
- Molecular Weight
- 520.7140
- Inchikey
- MJIROACEKGJSGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H44N2O4/c1-19-15-25-21-7-3-11-33(27(35)17-19)13-5-9-23(21)31(37)29(25)30-26-16-20(2)18-28(36)34-12-4-8-22(26)24(32(30)38)10-6-14-34/h19-20,23-24,29-30H,3-18H2,1-2H3
- Isomeric Smiles
- CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1
- Cas Id
- Ob Score
- Mol Logp
- 4.8748
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmariurine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlegmariurine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phlegmariurine c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9,9'-Bi-4,11-Propano-4H-cyclopent(e)azecine)-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
(9,9'-Bi-4,11-Propano-4H-cyclopent(e)azecine)-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
115491-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
115491-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-3-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-3-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-3-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-3-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9,9'-Bi-4,11-Propano-4H-cyclopent(e)azecine)-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl-115491-58-26-methyl-3-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-3-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039559
Tcmid
17142
Pub Chem
163967
Tcmbank
TCMBANKIN029132
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H44N2O4/c1-19-15-25-21-7-3-11-33(27(35)17-19)13-5-9-23(21)31(37)29(25)30-26-16-20(2)18-28(36)34-12-4-8-22(26)24(32(30)38)10-6-14-34/h19-20,23-24,29-30H,3-18H2,1-2H3
Mol Wt
520.7140000000004
Smiles
CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1
Mol Log P
4.874800000000005
In Ch Ikey
MJIROACEKGJSGD-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.462
Num Hacceptors
4
Isomeric Smiles
CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1
Canonical Smiles
CC1CC2=C3CCCN(CCCC3C(=O)C2C4C5=C6CCCN(CCCC6C4=O)C(=O)CC(C5)C)C(=O)C1
Herb Alias Names
115491-58-2(9,9'-Bi-4,11-Propano-4H-cyclopent(e)azecine)-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl-6-methyl-3-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-3-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
Molecular Weight
520.7 g/mol
Molecular Formula
C32H44N2O4
Molecular Formula
C32H44N2O4
Num Rotatable Bonds
1