Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 4Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21700
- Core Entity Id
- 27306
- Source Entity Count
- 1
- Preferred Name
- Hupehenidine
- Name En
- Pubchem Id
- 6325354
- Smiles Canonical
- CC1CCC2C(C3CCC(CC3C(=O)N2C1)C4CC(C5CC(CCC5(C4C)C)O)O)C
- Molecular Formula
- C27H45NO3
- Molecular Weight
- 431.6610
- Inchikey
- XZPRQKJVCMRJRU-ZYMYBQQJSA-N
- Inchi
- InChI=1S/C27H45NO3/c1-15-5-8-24-16(2)20-7-6-18(11-22(20)26(31)28(24)14-15)21-13-25(30)23-12-19(29)9-10-27(23,4)17(21)3/h15-25,29-30H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,20+,21?,22?,23-,24+,25-,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@H]([C@@H]3CC[C@@H](CC3C(=O)N2C1)C4C[C@H]([C@H]5C[C@H](CC[C@@]5(C4C)C)O)O)C
- Cas Id
- 123857-37-4
- Ob Score
- Mol Logp
- 4.4799
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hupehenidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hupehenidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hupehenidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hupehenidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hupehenidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hupehenidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鄂北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ebei Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鄂北贝母E BEI BEI MUEbei Fritillary
Cross References
Trusted external identifiers retained for this final record.
Cas
123857-37-4
Herb
HBIN029622
Npass
NPC226879
Tcmid
9679
Sym Map
SMIT24455
Tcm Id
3667
Pub Chem
6325354
Tcmbank
TCMBANKIN041811
Etcm Ingredient
Hupehenidine
Itcmdb Generated
ITX-INGREDIENT-029E438BA03DITX-INGREDIENT-4B87425BA91C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H45NO3/c1-15-5-8-24-16(2)20-7-6-18(11-22(20)26(31)28(24)14-15)21-13-25(30)23-12-19(29)9-10-27(23,4)17(21)3/h15-25,29-30H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,20+,21?,22?,23-,24+,25-,27-/m1/s1
Mol Wt
431.6610000000002
Cas Id
123857-37-4
Mol Log P
4.479900000000006
Version
v2
In Ch Ikey
XZPRQKJVCMRJRU-ZYMYBQQJSA-N
Suppress
0
Tcm Name
鄂北贝母
Tcm Name2
E BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/09680.mol2
Reference
2201, 1521
Num Hdonors
2
Tcm Name En
Ebei Fritillary
Drug Likeness
0.643
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@H]([C@@H]3CC[C@@H](CC3C(=O)N2C1)C4C[C@H]([C@H]5C[C@H](CC[C@@]5(C4C)C)O)O)C
Canonical Smiles
CC1CCC2C(C3CCC(CC3C(=O)N2C1)C4CC(C5CC(CCC5(C4C)C)O)O)C
Molecular Weight
431.340
Molecular Weight
431.65
Molecular Formula
C27H45NO3
Molecular Formula
C27H45NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.226
Quantitative Estimate Of Drug Likeness（Qed）
0.643