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
- 17152
- Core Entity Id
- 22234
- Source Entity Count
- 1
- Preferred Name
- Dihydroimpranine
- Name En
- Pubchem Id
- 12111956
- Smiles Canonical
- CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(C5C4(CCC(C5)O)C)O)C
- Molecular Formula
- C28H47NO2
- Molecular Weight
- 429.6890
- Inchikey
- WMVFFRXSRDHDPV-IVYJOIEYSA-N
- Inchi
- InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-26,30-31H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25?,26+,27+,28-/m0/s1
- Isomeric Smiles
- C[C@H]1CCC(N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1194
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroimpranine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroimpranine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroimpranine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroimpranine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023897
Tcmid
5644
Pub Chem
12111956139597676
Tcmbank
TCMBANKIN042226
Etcm Ingredient
Dihydroimpranine
Itcmdb Generated
ITX-INGREDIENT-CE1B6BF8DB25
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)19-7-8-22-21-13-26(31)23-12-20(30)10-11-28(23,4)24(21)15-27(22,3)14-19/h7-8,17-26,30-31H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25?,26+,27+,28-/m0/s1
Mol Wt
429.6890000000002
Smiles
CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(C5C4(CCC(C5)O)C)O)C
Mol Log P
5.119400000000007
In Ch Ikey
WMVFFRXSRDHDPV-IVYJOIEYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05645.mol2
Reference
3372
Num Hdonors
2
Drug Likeness
0.599
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CCC(N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C
Canonical Smiles
CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(C5C4(CCC(C5)O)C)O)C
Molecular Weight
429.360
Molecular Weight
429.7 g/mol
Molecular Formula
C28H47NO2
Molecular Formula
C28H47NO2
Molecular Formula
C28H47NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.365
Quantitative Estimate Of Drug Likeness（Qed）
0.599