Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18292
- Core Entity Id
- 23509
- Source Entity Count
- 1
- Preferred Name
- Epipachysamine e
- Name En
- Pubchem Id
- 10048235
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C=C(C)C)C)C)N(C)C
- Molecular Formula
- C28H48N2O
- Molecular Weight
- 428.7050
- Inchikey
- MGEUOPIPYIANSI-BXTKZHJHSA-N
- Inchi
- InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C)C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0464
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epipachysamine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epipachysamine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epipachysamine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epipachysamine e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3697-79-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3697-79-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087208
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-3-methylbut-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3697-79-8CHEMBL2087208N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-3-methylbut-2-enamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025401
Npass
NPC257962
Tcmid
6993
Pub Chem
10048235
Tcmbank
TCMBANKIN026798
Etcm Ingredient
Epipachysamine E
Itcmdb Generated
ITX-INGREDIENT-3642407878EB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1
Mol Wt
428.7050000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C=C(C)C)C)C)N(C)C
Mol Log P
6.046400000000006
In Ch Ikey
MGEUOPIPYIANSI-BXTKZHJHSA-N
Num Hdonors
1
Drug Likeness
0.553
Num Hacceptors
2
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C=C(C)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C=C(C)C)C)C)N(C)C
Herb Alias Names
N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-3-methylbut-2-enamideN-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamideCHEMBL20872083697-79-8
Molecular Weight
428.380
Molecular Weight
428.7 g/mol
Molecular Formula
C28H48N2O
Molecular Formula
C28H48N2O
Molecular Formula
C28H48N2O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.598
Quantitative Estimate Of Drug Likeness（Qed）
0.553