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
- 28895
- Core Entity Id
- 35303
- Source Entity Count
- 1
- Preferred Name
- Pachystermine a
- Name En
- Pubchem Id
- 22532
- Smiles Canonical
- CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CCC5C(C)N(C)C)C)C
- Molecular Formula
- C29H48N2O2
- Molecular Weight
- 456.7150
- Inchikey
- MHFGHEARXPBTQH-PTKYFECBSA-N
- Inchi
- InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18?,19-,20-,21-,22-,23-,24-,25-,28+,29+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2574
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachystermine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachystermine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachystermine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachystermine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-(Dimethylamino)-3-[2-oxo-3-(propan-2-yl)azetidin-1-yl]pregnan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-(Dimethylamino)-3-[2-oxo-3-(propan-2-yl)azetidin-1-yl]pregnan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6156-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6156-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00977142
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00977142
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094283
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094283
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-20-(Dimethylamino)-3-[2-oxo-3-(propan-2-yl)azetidin-1-yl]pregnan-4-one6156-99-6DTXSID00977142NS00094283
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038574
Tcmid
16501
Pub Chem
2253291745398
Tcmbank
TCMBANKIN019710
Etcm Ingredient
Pachystermine A
Itcmdb Generated
ITX-INGREDIENT-CC6A61E1A1CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18?,19-,20-,21-,22-,23-,24-,25-,28+,29+/m0/s1
Mol Wt
456.7150000000003
Smiles
CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CCC5C(C)N(C)C)C)C
Mol Log P
5.257400000000006
In Ch Ikey
MHFGHEARXPBTQH-PTKYFECBSA-N
Num Hdonors
0
Drug Likeness
0.542
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@@H]1CN(C1=O)[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C2=O)CC[C@H]5C(C)N(C)C)C)C
Canonical Smiles
CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CCC5C(C)N(C)C)C)C
Herb Alias Names
6156-99-62-Azetidinone, 1-(20-alpha-(dimethylamino)-4-oxo-5-alpha-pregnan-3-beta-yl)-3-isopropyl-, (3R)-DTXSID00977142NS0009428320-(Dimethylamino)-3-[2-oxo-3-(propan-2-yl)azetidin-1-yl]pregnan-4-one
Molecular Weight
456.370
Molecular Weight
456.7 g/mol
Molecular Formula
C29H48N2O2
Molecular Formula
C29H48N2O2
Molecular Formula
C29H48N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.820
Quantitative Estimate Of Drug Likeness（Qed）
0.542