Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17190
- Core Entity Id
- 22278
- Source Entity Count
- 1
- Preferred Name
- Dihydronortoxiferine i
- Name En
- Pubchem Id
- 6440874
- Smiles Canonical
- CC=C1CN2CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CCN1CC9=CC)C1=CC=CC=C16
- Molecular Formula
- C38H40N4
- Molecular Weight
- 552.7660
- Inchikey
- XISKMNBBUQQBBE-ANUZYNSFSA-N
- Inchi
- InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-
- Isomeric Smiles
- C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7
- Cas Id
- Ob Score
- Mol Logp
- 6.1292
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydronortoxiferine I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydronortoxiferine I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydronortoxiferine i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydronortoxiferine i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydronortoxiferine i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
165724-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
165724-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24163-58-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
24163-58-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisnor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisnor
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisnordihydrotoxiferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisnordihydrotoxiferine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydronortoxiferine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydronortoxiferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nordihydrotoxiferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nordihydrotoxiferine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nortoxiferine I, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nortoxiferine I, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nortoxiferine, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nortoxiferine, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
165724-16-324163-58-4BisnorBisnordihydrotoxiferineDihydronortoxiferineNordihydrotoxiferineNortoxiferine I, dihydro-Nortoxiferine, dihydro-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023942
Npass
NPC192147
Tcmid
5681
Sym Map
SMIT23591
Pub Chem
6440874
Tcmbank
TCMBANKIN001181
Etcm Ingredient
Dihydronortoxiferine I
Itcmdb Generated
ITX-INGREDIENT-38499DC0E454ITX-INGREDIENT-F4D4E6FE0938
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-
Mol Wt
552.7660000000002
Smiles
CC=C1CN2CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CCN1CC9=CC)C1=CC=CC=C16
Mol Log P
6.129200000000007
Version
v2
In Ch Ikey
XISKMNBBUQQBBE-ANUZYNSFSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.365
Num Hacceptors
4
Isomeric Smiles
C/C=C/1\C2/C/3=C/N4C5=CC=CC=C5C67C4/C(=C\N8C3C9(C3=CC=CC=C83)C(C2)N(C1)CC9)/C1/C(=C\C)/CN(C6C1)CC7
Canonical Smiles
CC=C1CN2CCC34C2CC1C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CCN1CC9=CC)C1=CC=CC=C16
Herb Alias Names
BisnordihydrotoxiferineBisnorNortoxiferine, dihydro-24163-58-4Nortoxiferine I, dihydro-165724-16-3DihydronortoxiferineNordihydrotoxiferineBisnordihydro toxiferine
Molecular Weight
552.330
Molecular Weight
552.7 g/mol
Molecular Formula
C38H40N4
Molecular Formula
C38H40N4
Molecular Formula
C38H40N4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.365