Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28891
- Core Entity Id
- 35299
- Source Entity Count
- 1
- Preferred Name
- Pachysandrine d
- Name En
- Pubchem Id
- 5320369
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C
- Molecular Formula
- C29H50N2O2
- Molecular Weight
- 458.7310
- Inchikey
- WMFQGDNWHMZTNO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H50N2O2/c1-18(2)17-26(32)33-27-24-10-9-20-22-12-11-21(19(3)31(7)8)28(22,4)15-13-23(20)29(24,5)16-14-25(27)30-6/h17,19-25,27,30H,9-16H2,1-8H3
- Isomeric Smiles
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6713
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachysandrine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachysandrine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachysandrine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachysandrine d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038570
Npass
NPC155799
Tcmid
16497
Pub Chem
5320369
Tcmbank
TCMBANKIN006589
Etcm Ingredient
Pachysandrine D
Itcmdb Generated
ITX-INGREDIENT-8F1342C70ED8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50N2O2/c1-18(2)17-26(32)33-27-24-10-9-20-22-12-11-21(19(3)31(7)8)28(22,4)15-13-23(20)29(24,5)16-14-25(27)30-6/h17,19-25,27,30H,9-16H2,1-8H3
Mol Wt
458.7310000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C
Mol Log P
5.671300000000006
In Ch Ikey
WMFQGDNWHMZTNO-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.426
Num Hacceptors
4
Isomeric Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)C)C)N(C)C
Molecular Weight
458.390
Molecular Formula
C29H50N2O2
Molecular Formula
C29H50N2O2
Molecular Formula
C29H50N2O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.421
Quantitative Estimate Of Drug Likeness（Qed）
0.426