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
- 47122
- Core Entity Id
- 90133
- Source Entity Count
- 1
- Preferred Name
- o,n-dideacyl-n-methylpachysandrine a
- Name En
- Pubchem Id
- 163009668
- Smiles Canonical
- C[C@@H]([C@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C
- Molecular Formula
- C25H46N2O
- Molecular Weight
- 390.3600
- Inchikey
- PGZROPJTNZDXFV-FLEICDHVSA-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+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.5000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 26.7000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O,N-Dideacyl-N-methylpachysandrine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
o,n-dideacyl-n-methylpachysandrine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n,o-dideacyl-n-methylpachysandrine a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
n,o-dideacyl-n-methylpachysandrine a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038143
Tcmbank
TCMBANKIN024178TCMBANKIN059304
Etcm Ingredient
O,N-Dideacyl-N-methylpachysandrine A
Itcmdb Generated
ITX-INGREDIENT-39F0D027AAC4ITX-INGREDIENT-7DFD43DEF7B2
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C
@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(O[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C)C)C)N(C)C
Tcm Name
雪山林
Tcm Name2
XUE SHAN LIN
Mol2 Path
/TCM_database/2003_3d_all/2273.mol2
Reference
6
Tcm Name En
Japanese Pachysandra
Molecular Weight
390.360
Molecular Formula
C25H46N2O
Molecular Formula
C25H46N2O
Fda Maximum Daily Dose (Fdamdd)
0.073
Quantitative Estimate Of Drug Likeness（Qed）
0.769