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
- 22078
- Core Entity Id
- 27724
- Source Entity Count
- 1
- Preferred Name
- Impranine
- Name En
- Pubchem Id
- 101243697
- Smiles Canonical
- CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(=O)C5C4(CCC(C5)O)C)C
- Molecular Formula
- C28H45NO2
- Molecular Weight
- 427.6730
- Inchikey
- YWTDTKWYDRWAKX-AVQBBDCLSA-N
- Inchi
- InChI=1S/C28H45NO2/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/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,27+,28-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3276
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Impranine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Impranine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Impranine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
impranine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo(a)fluoren-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo(a)fluoren-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
571167-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
571167-90-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo(a)fluoren-5-one571167-90-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030064
Tcmid
11003
Pub Chem
10124369712111955
Tcmbank
TCMBANKIN047840
Etcm Ingredient
Impranine
Itcmdb Generated
ITX-INGREDIENT-4ECA61BCFB2D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H45NO2/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/h7-8,17-25,30H,6,9-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25+,27+,28-/m0/s1
Mol Wt
427.6730000000003
Smiles
CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(=O)C5C4(CCC(C5)O)C)C
Mol Log P
5.327600000000007
In Ch Ikey
YWTDTKWYDRWAKX-AVQBBDCLSA-N
Mol2 Path
/TCM_database/2007_3d_all/11005.mol2
Reference
3372
Num Hdonors
1
Drug Likeness
0.606
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC[C@@H](N(C1)C)[C@@H](C)[C@H]2C[C@@]3(C[C@H]4[C@H]([C@@H]3C=C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
Canonical Smiles
CC1CCC(N(C1)C)C(C)C2CC3(CC4C(C3C=C2)CC(=O)C5C4(CCC(C5)O)C)C
Herb Alias Names
(3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-((1S)-1-((2R,5S)-1,5-dimethylpiperidin-2-yl)ethyl)-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo(a)fluoren-5-one(3S,4aS,6aR,6bS,9S,10aR,11aS,11bR)-9-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10a,11b-dimethyl-1,2,3,4,4a,6,6a,6b,9,10,11,11a-dodecahydrobenzo[a]fluoren-5-one571167-90-3
Molecular Weight
427.350
Molecular Weight
427.7 g/mol
Molecular Formula
C28H45NO2
Molecular Formula
C28H45NO2
Molecular Formula
C28H45NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.606