Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16491
- Core Entity Id
- 21500
- Source Entity Count
- 1
- Preferred Name
- Dehydronantenine
- Name En
- Pubchem Id
- 151328
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC
- Molecular Formula
- C20H19NO4
- Molecular Weight
- 337.3750
- Inchikey
- WJGFWJOXVNVISL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC
- Cas Id
- 55898-15-2
- Ob Score
- 28.3400
- Mol Logp
- 3.7312
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydronantenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydronantenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydronantenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydronantenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydronantenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydronantenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1,3,8,10,12(20),16,18-heptaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1,3,8,10,12(20),16,18-heptaene
Role
alias
Source
HERB_v2
Preferred
No
Name
55898-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
55898-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
55898-15-2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3822
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3822
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3822
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID00126976
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00126976
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00204485
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00204485
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1,3,8,10,12(20),16,18-heptaene55898-15-2CCRIS 3822DTXCID00126976DTXSID00204485
Cross References
Trusted external identifiers retained for this final record.
Cas
55898-15-2
Herb
HBIN023061
Tcmsp
MOL004207
Sym Map
SMIT06168
Pub Chem
151328
Tcmbank
TCMBANKIN016003
Etcm Ingredient
Dehydronantenine
Itcmdb Generated
ITX-INGREDIENT-919F5574E881
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3
Mol Wt
337.3750000000001
Cas Id
55898-15-2
Smiles
CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC
Mol Log P
3.731200000000003
Version
v1,v2
In Ch Ikey
WJGFWJOXVNVISL-UHFFFAOYSA-N
Ob Score
28.3428.3400128.34001006
Suppress
0
Num Hdonors
0
Drug Likeness
0.667
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC
Molecule Weight
337.4
Canonical Smiles
CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC
Herb Alias Names
CCRIS 382255898-15-2DTXSID0020448518,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1,3,8,10,12(20),16,18-heptaene18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaeneDTXCID00126976
Molecular Weight
337.130
Molecular Weight
337.37
Molecular Formula
C20H19NO4
Molecular Formula
C20H19NO4
Molecular Formula
C20H19NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.895
Quantitative Estimate Of Drug Likeness（Qed）
0.667