Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27803
- Core Entity Id
- 34087
- Source Entity Count
- 1
- Preferred Name
- N,o-dideacyl-n-methylpachysandrine a
- Name En
- Pubchem Id
- 5316666
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C)C)C)N(C)C
- Molecular Formula
- C25H46N2O
- Molecular Weight
- 390.6560
- Inchikey
- PGZROPJTNZDXFV-PCYFNNAGSA-N
- Inchi
- InChI=1S/C25H46N2O/c1-16(26(4)5)18-10-11-19-17-8-9-21-23(28)22(27(6)7)13-15-25(21,3)20(17)12-14-24(18,19)2/h16-23,28H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,22?,23-,24-,25-/m1/s1
- Isomeric Smiles
- CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4964
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N,O-Dideacyl-N-methylpachysandrine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N,O-Dideacyl-N-methylpachysandrine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N,o-dideacyl-n-methylpachysandrine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N,o-dideacyl-n-methylpachysandrine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
雪山林
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUE SHAN LIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Pachysandra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雪山林XUE SHAN LINJapanese Pachysandra
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037198
Npass
NPC189662
Tcmid
309105460
Pub Chem
5316666
Tcmbank
TCMBANKIN026013
Etcm Ingredient
N,O-Dideacyl-N-methylpachysandrine A
Itcmdb Generated
ITX-INGREDIENT-83FDFB6510D3ITX-INGREDIENT-EDC53657A46A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H46N2O/c1-16(26(4)5)18-10-11-19-17-8-9-21-23(28)22(27(6)7)13-15-25(21,3)20(17)12-14-24(18,19)2/h16-23,28H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,22?,23-,24-,25-/m1/s1
Mol Wt
390.6560000000001
Mol Log P
4.496400000000004
In Ch Ikey
PGZROPJTNZDXFV-PCYFNNAGSA-N
Tcm Name
雪山林
Tcm Name2
XUE SHAN LIN
Mol2 Path
/TCM_database/2007_3d_all/05461.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Japanese Pachysandra
Drug Likeness
0.769
Num Hacceptors
3
Isomeric Smiles
CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C)C)C)N(C)C
Molecular Weight
390.360
Molecular Formula
C25H46N2O
Molecular Formula
C25H46N2O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.758
Quantitative Estimate Of Drug Likeness（Qed）
0.769