Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18289
- Core Entity Id
- 23506
- Source Entity Count
- 1
- Preferred Name
- Epipachysamine b
- Name En
- Pubchem Id
- 70688998
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C
- Molecular Formula
- C29H45N3O
- Molecular Weight
- 451.6990
- Inchikey
- LMILOBNADVQQTH-QECVUFATSA-N
- Inchi
- InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/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)C5=CN=CC=C5)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7890
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epipachysamine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epipachysamine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epipachysamine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epipachysamine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2552-06-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2552-06-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087209
Role
alias
Source
itcmdb_public
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)pyridine-3-carboxamide
Role
alias
Source
itcmdb_public
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)pyridine-3-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094290
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094290
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2552-06-9CHEMBL2087209N-((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)pyridine-3-carboxamideNS00094290
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025398
Npass
NPC98187
Tcmid
6990
Pub Chem
70688998
Tcmbank
TCMBANKIN023262
Etcm Ingredient
Epipachysamine B
Itcmdb Generated
ITX-INGREDIENT-D08DA33725F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/m0/s1
Mol Wt
451.6990000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C
Mol Log P
5.789000000000006
In Ch Ikey
LMILOBNADVQQTH-QECVUFATSA-N
Num Hdonors
1
Drug Likeness
0.63
Num Hacceptors
3
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)C5=CN=CC=C5)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CN=CC=C5)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)pyridine-3-carboxamideN-[(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]pyridine-3-carboxamideCHEMBL20872092552-06-9NS00094290
Molecular Weight
451.360
Molecular Weight
451.7 g/mol
Molecular Formula
C29H45N3O
Molecular Formula
C29H45N3O
Molecular Formula
C29H45N3O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.833
Quantitative Estimate Of Drug Likeness（Qed）
0.630