Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28885
- Core Entity Id
- 35293
- Source Entity Count
- 1
- Preferred Name
- Pachysamine b
- Name En
- Pubchem Id
- 12313879
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C(=O)C=C(C)C)C)C)N(C)C
- Molecular Formula
- C29H50N2O
- Molecular Weight
- 442.7320
- Inchikey
- AMPGFGUJCWGBEW-BXEZMNAOSA-N
- Inchi
- InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,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)N(C)C(=O)C=C(C)C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3886
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachysamine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachysamine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pachysamine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pachysamine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-pachysamine B
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-pachysamine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50412077
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50412077
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229189
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229189
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464782
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464782
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3R,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]-N,3-dimethylbut-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3R,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]-N,3-dimethylbut-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094287
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094287
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-pachysamine BBDBM50412077CHEBI:229189CHEMBL464782N-[(3R,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]-N,3-dimethylbut-2-enamideNS00094287
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038564
Npass
NPC90150
Tcmid
16491
Pub Chem
12313879
Tcmbank
TCMBANKIN011905
Etcm Ingredient
Pachysamine B
Itcmdb Generated
ITX-INGREDIENT-FA25AC72E44E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1
Mol Wt
442.7320000000003
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C(=O)C=C(C)C)C)C)N(C)C
Mol Log P
6.388600000000007
In Ch Ikey
AMPGFGUJCWGBEW-BXEZMNAOSA-N
Num Hdonors
0
Drug Likeness
0.471
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)N(C)C(=O)C=C(C)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C(=O)C=C(C)C)C)C)N(C)C
Herb Alias Names
(+)-pachysamine BCHEMBL464782CHEBI:229189BDBM50412077NS00094287N-[(3R,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]-N,3-dimethylbut-2-enamide
Molecular Weight
442.390
Molecular Weight
442.7 g/mol
Molecular Formula
C29H50N2O
Molecular Formula
C29H50N2O
Molecular Formula
C29H50N2O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.556
Quantitative Estimate Of Drug Likeness（Qed）
0.471