Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15361
- Core Entity Id
- 20241
- Source Entity Count
- 1
- Preferred Name
- Crebanine
- Name En
- Pubchem Id
- 10042806
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- UVDQDNQWGQFIAO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
- Cas Id
- 25127-29-1
- Ob Score
- 34.6378
- Mol Logp
- 3.1846
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CREBANINE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CREBANINE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crebanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crebanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crebanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(12R)-15,16-Dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-15,16-Dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
25127-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
25127-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9,10-dimethoxy-7-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9,10-dimethoxy-7-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-Dimethoxy-1,2-(methylenedioxy)aporphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-Dimethoxy-1,2-(methylenedioxy)aporphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aporphine, 8,9-dimethoxy-1,2-(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aporphine, 8,9-dimethoxy-1,2-(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Crebanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Crebanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crebanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-CBN
Role
alias
Source
HERB_v2
Preferred
No
Name
L-CBN
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-crebanine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-crebanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_002939
Role
alias
Source
TCMBank
Preferred
No
Name
NSC335648
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(12R)-15,16-Dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene25127-29-15H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9,10-dimethoxy-7-methyl-, (R)-8,9-Dimethoxy-1,2-(methylenedioxy)aporphineAporphine, 8,9-dimethoxy-1,2-(methylenedioxy)-CrebaninL-CBNL-crebanineNCI60_002939NSC335648
Cross References
Trusted external identifiers retained for this final record.
Cas
25127-29-1
Herb
HBIN021666
Npass
NPC24264
Tcmid
32986
Tcmsp
MOL006971
Sym Map
SMIT08500
Pub Chem
10042806159999333544
Tcmbank
TCMBANKIN026824
Etcm Ingredient
CREBANINE
Itcmdb Generated
ITX-INGREDIENT-8E7BBA334ABD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3
Mol Wt
339.3910000000001
Cas Id
25127-29-1
Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
Mol Log P
3.184600000000001
Version
v1,v2
In Ch Ikey
UVDQDNQWGQFIAO-UHFFFAOYSA-N
Ob Score
34.63777634.6377760534.638
Suppress
0
Num Hdonors
0
Drug Likeness
0.84
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
Molecule Weight
339.42
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
Herb Alias Names
Crebanin25127-29-1L-crebanine8,9-Dimethoxy-1,2-(methylenedioxy)aporphineAporphine, 8,9-dimethoxy-1,2-(methylenedioxy)-15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9,10-dimethoxy-7-methyl-, (R)-(12R)-15,16-Dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaeneL-CBN
Molecular Weight
339.150
Molecular Weight
339.39
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.840