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
- 16540
- Core Entity Id
- 21553
- Source Entity Count
- 1
- Preferred Name
- Delbruine
- Name En
- Pubchem Id
- 5316481
- Smiles Canonical
- C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@](OC([H])([H])O4)([C@@]5([H])OC([H])([H])[H])[C@@]46[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(OC([H])([H])[H] )C6([H])[H])C7([H])[H])[C@]27[H])[C@@]5([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
- Molecular Formula
- C25H39NO7
- Molecular Weight
- 465.5870
- Inchikey
- MSIFWQXGXCPJTR-QSGOVJJOSA-N
- Inchi
- InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13?,14-,15+,16?,17-,18?,19-,20+,21?,22+,23-,24?,25+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 0.6366
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delbruine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delbruine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delbruine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delbruine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
附子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prepared Common Monkshood Daughter Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
附子FU ZIPrepared Common Monkshood Daughter Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023117
Npass
NPC298279
Tcmid
25933
Pub Chem
5316481
Tcmbank
TCMBANKIN020031
Etcm Ingredient
Delbruine
Itcmdb Generated
ITX-INGREDIENT-282A2992BC37ITX-INGREDIENT-85D7CAA8A007
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13?,14-,15+,16?,17-,18?,19-,20+,21?,22+,23-,24?,25+/m1/s1
Mol Wt
465.5870000000003
Smiles
C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@](OC([H])([H])O4)([C@@]5([H])OC([H])([H])[H])[C@@]46[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(OC([H])([H])[H]
)C6([H])[H])C7([H])[H])[C@]27[H])[C@@]5([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Mol Log P
0.6366000000000018
In Ch Ikey
MSIFWQXGXCPJTR-QSGOVJJOSA-N
Tcm Name
附子
Tcm Name2
FU ZI
Mol2 Path
/TCM_database/2003_3d_all/2099.mol2
Reference
16
Num Hdonors
2
Tcm Name En
Prepared Common Monkshood Daughter Root
Drug Likeness
0.612
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)O)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)O)COC
Molecular Weight
465.270
Molecular Formula
C25H39NO7
Molecular Formula
C25H39NO7
Molecular Formula
C25H39NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.612