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
- 28892
- Core Entity Id
- 35300
- Source Entity Count
- 1
- Preferred Name
- Pachysantermine a
- Name En
- Pubchem Id
- 101289735
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC5C4OC(=O)C(=C(C)C)CN5)C)C)N(C)C
- Molecular Formula
- C29H48N2O2
- Molecular Weight
- 456.7150
- Inchikey
- YESYHKZHXJMYRN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H48N2O2/c1-17(2)20-16-30-25-13-15-29(5)23-12-14-28(4)21(18(3)31(6)7)10-11-22(28)19(23)8-9-24(29)26(25)33-27(20)32/h18-19,21-26,30H,8-16H2,1-7H3
- Isomeric Smiles
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC5C4OC(=O)C(=C(C)C)CN5)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4253
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachysantermine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachysantermine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachysantermine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachysantermine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-[1-(Dimethylamino)ethyl]-7a,9a-dimethyl-3-(1-methylethylidene)icosahydro-2H-cyclopenta[7,8]phenanthro[1,2-b][1,4]oxazepin-2-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[1-(Dimethylamino)ethyl]-7a,9a-dimethyl-3-(1-methylethylidene)icosahydro-2H-cyclopenta[7,8]phenanthro[1,2-b][1,4]oxazepin-2-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
5.alpha.-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4.alpha.H)-one, 20.alpha.-(dimethylamino)-3.alpha.,4',5',6'-tetrahydro-6'-isopropylidene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.alpha.-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4.alpha.H)-one, 20.alpha.-(dimethylamino)-3.alpha.,4',5',6'-tetrahydro-6'-isopropylidene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4'H)-one, 20-(dimethylamino)-3,4,5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4H)-one, 20-(dimethylamino)-3,4',5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YESYHKZHXJMYRN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
YESYHKZHXJMYRN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-[1-(Dimethylamino)ethyl]-7a,9a-dimethyl-3-(1-methylethylidene)icosahydro-2H-cyclopenta[7,8]phenanthro[1,2-b][1,4]oxazepin-2-one #5.alpha.-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4.alpha.H)-one, 20.alpha.-(dimethylamino)-3.alpha.,4',5',6'-tetrahydro-6'-isopropylidene-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4'H)-one, 20-(dimethylamino)-3,4,5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4H)-one, 20-(dimethylamino)-3,4',5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-YESYHKZHXJMYRN-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038571
Tcmid
16498
Pub Chem
101289735634935
Tcmbank
TCMBANKIN010178
Etcm Ingredient
Pachysantermine A
Itcmdb Generated
ITX-INGREDIENT-544C6F4C9D74
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48N2O2/c1-17(2)20-16-30-25-13-15-29(5)23-12-14-28(4)21(18(3)31(6)7)10-11-22(28)19(23)8-9-24(29)26(25)33-27(20)32/h18-19,21-26,30H,8-16H2,1-7H3
Mol Wt
456.7150000000003
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC5C4OC(=O)C(=C(C)C)CN5)C)C)N(C)C
Mol Log P
5.425300000000005
In Ch Ikey
YESYHKZHXJMYRN-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.445
Num Hacceptors
4
Isomeric Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC5C4OC(=O)C(=C(C)C)CN5)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC5C4OC(=O)C(=C(C)C)CN5)C)C)N(C)C
Herb Alias Names
YESYHKZHXJMYRN-UHFFFAOYSA-N10-[1-(Dimethylamino)ethyl]-7a,9a-dimethyl-3-(1-methylethylidene)icosahydro-2H-cyclopenta[7,8]phenanthro[1,2-b][1,4]oxazepin-2-one #5.alpha.-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4.alpha.H)-one, 20.alpha.-(dimethylamino)-3.alpha.,4',5',6'-tetrahydro-6'-isopropylidene-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4'H)-one, 20-(dimethylamino)-3,4,5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-Pregn-3-eno[4,3-b][1,4]oxazepin-7'(4H)-one, 20-(dimethylamino)-3,4',5',6'-tetrahydro-6'-(1-methylethylidene)-, (3.alpha.,4.alpha.,5.alpha.,20S)-
Molecular Weight
456.370
Molecular Weight
456.7 g/mol
Molecular Formula
C29H48N2O2
Molecular Formula
C29H48N2O2
Molecular Formula
C29H48N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.819
Quantitative Estimate Of Drug Likeness（Qed）
0.445