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
- 28275
- Core Entity Id
- 34614
- Source Entity Count
- 1
- Preferred Name
- O-deacetylpachysandrine b
- Name En
- Pubchem Id
- 5316372
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C(=O)C=C(C)C)C)C)N(C)C
- Molecular Formula
- C29H50N2O2
- Molecular Weight
- 458.7310
- Inchikey
- QJBUWDLFBKJDCK-FZKACNPTSA-N
- Inchi
- InChI=1S/C29H50N2O2/c1-18(2)17-26(32)31(8)25-14-16-29(5)23-13-15-28(4)21(19(3)30(6)7)11-12-22(28)20(23)9-10-24(29)27(25)33/h17,19-25,27,33H,9-16H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,27-,28-,29-/m1/s1
- Isomeric Smiles
- CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C(=O)C=C(C)C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3594
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Deacetylpachysandrine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-deacetylpachysandrine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-deacetylpachysandrine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
o-deacetylpachysandrine b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037818
Npass
NPC193990
Tcmid
4766
Pub Chem
5316372
Tcmbank
TCMBANKIN021597
Etcm Ingredient
O-Deacetylpachysandrine B
Itcmdb Generated
ITX-INGREDIENT-337ED90AF40C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50N2O2/c1-18(2)17-26(32)31(8)25-14-16-29(5)23-13-15-28(4)21(19(3)30(6)7)11-12-22(28)20(23)9-10-24(29)27(25)33/h17,19-25,27,33H,9-16H2,1-8H3/t19?,20?,21?,22?,23?,24?,25?,27-,28-,29-/m1/s1
Mol Wt
458.7310000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C(=O)C=C(C)C)C)C)N(C)C
Mol Log P
5.359400000000006
In Ch Ikey
QJBUWDLFBKJDCK-FZKACNPTSA-N
Num Hdonors
1
Drug Likeness
0.577
Num Hacceptors
3
Isomeric Smiles
CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C(=O)C=C(C)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)N(C)C(=O)C=C(C)C)C)C)N(C)C
Molecular Weight
458.390
Molecular Formula
C29H50N2O2
Molecular Formula
C29H50N2O2
Molecular Formula
C29H50N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.577