Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18291
- Core Entity Id
- 23508
- Source Entity Count
- 1
- Preferred Name
- Epipachysamine d
- Name En
- Pubchem Id
- 10433924
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C
- Molecular Formula
- C30H46N2O
- Molecular Weight
- 450.7110
- Inchikey
- SFKPSOAYNYYOLN-IBWRYCSWSA-N
- Inchi
- InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/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=CC=CC=C5)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3940
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epipachysamine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epipachysamine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epipachysamine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epipachysamine d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Epipachysamine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Epipachysamine D
Role
alias
Source
HERB_v2
Preferred
No
Name
3697-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3697-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50412078
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50412078
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL136933
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL136933
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316720
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316720
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)benzamide
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]benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Epipachysamine D3697-77-6BDBM50412078CHEMBL136933DTXSID101316720N-((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)benzamideN-[(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]benzamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025400
Npass
NPC109151
Tcmid
6992
Pub Chem
10433924
Tcmbank
TCMBANKIN032390
Etcm Ingredient
Epipachysamine D
Itcmdb Generated
ITX-INGREDIENT-56E077A5DBAA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1
Mol Wt
450.7110000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C
Mol Log P
6.394000000000007
In Ch Ikey
SFKPSOAYNYYOLN-IBWRYCSWSA-N
Num Hdonors
1
Drug Likeness
0.576
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)C5=CC=CC=C5)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5=CC=CC=C5)C)C)N(C)C
Herb Alias Names
(+)-Epipachysamine D3697-77-6N-((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)benzamideN-[(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]benzamideCHEMBL136933DTXSID101316720BDBM50412078
Molecular Weight
450.360
Molecular Weight
450.7 g/mol
Molecular Formula
C30H46N2O
Molecular Formula
C30H46N2O
Molecular Formula
C30H46N2O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.782
Quantitative Estimate Of Drug Likeness（Qed）
0.576