Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8043
- Core Entity Id
- 12113
- Source Entity Count
- 1
- Preferred Name
- Kuraranine
- Name En
- Pubchem Id
- 46187187
- Smiles Canonical
- C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O
- Molecular Formula
- C12H18N2O2
- Molecular Weight
- 222.2880
- Inchikey
- CDDHEMJXKBELBO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m0/s1
- Isomeric Smiles
- C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O
- Cas Id
- 85799-36-6
- Ob Score
- 44.4260
- Mol Logp
- 0.4025
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kuraranine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,11-Dehydromatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,11-Dehydromatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,11-dehydromatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,11-dehydromatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,11-dehydromatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kuraramine; epimer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuraramine; epimer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kuraranine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuraranine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kuraranine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kuraramine; epimer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kuraranine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isokuraramine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7,11-DehydromatrineKuraramine; epimerisokuraramine
Cross References
Trusted external identifiers retained for this final record.
Cas
85799-36-6
Herb
HBIN012860HBIN032364HBIN032365
Npass
NPC196431NPC220260
Tcmid
4947
Tcmsp
MOL006583MOL006601
Sym Map
SMIT00644SMIT08194
Tcm Id
3125
Pub Chem
461871875316459
Tcmbank
TCMBANKIN012944TCMBANKIN013967TCMBANKIN014521
Etcm Ingredient
7,11-Dehydromatrine
Itcmdb Generated
ITX-INGREDIENT-DC2119AECCF9
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m0/s1InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2
Mol Wt
222.288246.3539999999999
Cas Id
85799-36-6
Smiles
C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O
Mol Log P
0.40249999999999992.141
Version
v1,v2
In Ch Ikey
CDDHEMJXKBELBO-UHFFFAOYSA-NCUHBAHMWNDOHGZ-VHSXEESVSA-N
Ob Score
44.42644.42628544.4262851750.6745615850.67456250.675
Suppress
0
Num Hdonors
02
Drug Likeness
0.6540.761
Num Hacceptors
23
Isomeric Smiles
C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=OCN1C[C@H](C[C@H](C1)C2=CC=CC(=O)N2)CO
Molecule Weight
222.32246.39
Canonical Smiles
C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=OCN1CC(CC(C1)C2=CC=CC(=O)N2)CO
Molecular Weight
246.170
Molecular Weight
222.28
Molecule Formula
C15H22N2O
Molecular Formula
C15H22N2O
Molecular Formula
C12H18N2O2
Molecular Formula
C12H18N2O2C15H22N2O
Num Rotatable Bonds
02
Fda Maximum Daily Dose (Fdamdd)
0.855
Quantitative Estimate Of Drug Likeness（Qed）
0.654