ITCMDBv1
IngredientID 13953

Cavidine

C21H23NO4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13953
Core Entity Id
18677
Source Entity Count
1
Preferred Name
Cavidine
Name En
Pubchem Id
193148
Smiles Canonical
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Molecular Formula
C21H23NO4
Molecular Weight
353.4180
Inchikey
JTZZGWPIBBTYNE-FKIZINRSSA-N
Inchi
InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
Isomeric Smiles
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Cas Id
32728-75-9
Ob Score
35.6418
Mol Logp
3.6490
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8240
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cavidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cavidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cavidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cavidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cavidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-cavidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-cavidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
32728-75-9
Role
alias
Source
TCMBank
Preferred
No
Name
32728-75-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
32728-75-9
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo(4,5-h)isoquino(2,1-b)isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo[4,5-h]isoquino[2,1-b]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine
Role
alias
Source
TCMBank
Preferred
No
Name
9-Dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453544
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453544
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00954392
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00954392
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalictrifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thalictrifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
岩黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rockliving Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)Thalictrifoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(.+-.)Thalictrifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(12R,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
79082-02-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80270426
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20319303
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC343652
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-cavidine(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene32728-75-98,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo(4,5-h)isoquino(2,1-b)isoquinoline8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo[4,5-h]isoquino[2,1-b]isoquinoline9-Dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizineCHEMBL453544DTXSID00954392Thalictrifoline岩黄连YAN HUANG LIANRockliving Corydalis(+-)Thalictrifoline(.+-.)Thalictrifoline(12R,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaene79082-02-3DTXCID80270426DTXSID20319303NSC343652

Cross References

Trusted external identifiers retained for this final record.

Cas
32728-75-9
Herb
HBIN019986HBIN046183
Npass
NPC146288
Tcmid
21234
Tcmsp
MOL002670
Sym Map
SMIT04868
Pub Chem
193148335206
Tcmbank
TCMBANKIN029879TCMBANKIN022503TCMBANKIN060364
Etcm Ingredient
CavidineThalictrifoline
Itcmdb Generated
ITX-INGREDIENT-C47E172E2026ITX-INGREDIENT-213F89DEC784ITX-INGREDIENT-2E0E2EDB0746

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
Mol Wt
353.4180000000001
Cas Id
32728-75-9
Smiles
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Mol Log P
3.649000000000002
Version
v1,v2
In Ch Ikey
JTZZGWPIBBTYNE-FKIZINRSSA-N
Ob Score
35.6418335.6418304635.642
Suppress
0
Tcm Name
岩黄连
Tcm Name2
YAN HUANG LIAN
Mol2 Path
/TCM_database/2007_3d_all/21250.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Rockliving Corydalis
Drug Likeness
0.824
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Molecule Weight
353.45
Canonical Smiles
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
Herb Alias Names
32728-75-9(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene9-Dimethoxy-6-methyl-6,6a,11,14-tetrahydro-8,12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine(+)-cavidine(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaene8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo(4,5-h)isoquino(2,1-b)isoquinoline8,9-Dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-1,3-dioxolo[4,5-h]isoquino[2,1-b]isoquinolineCHEMBL453544DTXSID00954392
Molecular Weight
353.160
Molecular Weight
353.41
Molecular Formula
C21H23NO4
Molecular Formula
C21H23NO4
Molecular Formula
C21H23NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.824