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
- 20795
- Core Entity Id
- 26295
- Source Entity Count
- 1
- Preferred Name
- Guan-fu basez
- Name En
- Pubchem Id
- 101603173
- Smiles Canonical
- CC(C)C(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)O)O)C
- Molecular Formula
- C24H33NO5
- Molecular Weight
- 415.5300
- Inchikey
- BKHLAQWOXOLRLR-GNRGWZACSA-N
- Inchi
- InChI=1S/C24H33NO5/c1-10(2)19(28)30-12-6-21(4)9-25-13-8-22-5-11(3)14-15(26)17(22)23(7-12,16(13)21)20(25)24(22,29)18(14)27/h10,12-18,20,26-27,29H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+,16+,17+,18?,20-,21+,22+,23-,24-/m0/s1
- Isomeric Smiles
- CC(C)C(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0858
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guan-fu base Z
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guan-fu basez
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guan-fu basez
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guan-fu basez
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Guan-fu base Z
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028498
Npass
NPC271478
Tcmid
9051
Pub Chem
101603173
Tcmbank
TCMBANKIN005051
Etcm Ingredient
Guan-fu base Z
Itcmdb Generated
ITX-INGREDIENT-65F8E5428EAA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H33NO5/c1-10(2)19(28)30-12-6-21(4)9-25-13-8-22-5-11(3)14-15(26)17(22)23(7-12,16(13)21)20(25)24(22,29)18(14)27/h10,12-18,20,26-27,29H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+,16+,17+,18?,20-,21+,22+,23-,24-/m0/s1
Mol Wt
415.5300000000002
Smiles
CC(C)C(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)O)O)C
Mol Log P
1.0858
In Ch Ikey
BKHLAQWOXOLRLR-GNRGWZACSA-N
Num Hdonors
3
Drug Likeness
0.462
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)O[C@H]1C[C@@]2(CN3[C@@H]4[C@H]2[C@]5(C1)[C@H]3[C@]6(C([C@H]7[C@H]([C@@H]5[C@]6(C4)CC7=C)O)O)O)C
Canonical Smiles
CC(C)C(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)O)O)C
Molecular Weight
415.240
Molecular Weight
415.5 g/mol
Molecular Formula
C24H33NO5
Molecular Formula
C24H33NO5
Molecular Formula
C24H33NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.462