Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33764
- Core Entity Id
- 40726
- Source Entity Count
- 1
- Preferred Name
- Spiropachysine
- Name En
- Pubchem Id
- 11972521
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
- Molecular Formula
- C31H46N2O
- Molecular Weight
- 462.7220
- Inchikey
- SLGWGPQWJRVPAD-PZOAWPBASA-N
- Inchi
- InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/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@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5765
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiropachysine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiropachysine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiropachysine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiropachysine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Spiropachysine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Spiropachysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
19587-41-8
Role
alias
Source
HERB_v2
Preferred
No
Name
19587-41-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50412079
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50412079
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL456512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456512
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50941353
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50941353
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094291
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094291
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Spiropachysine(1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one19587-41-8BDBM50412079CHEMBL456512DTXSID50941353NS00094291Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044569
Npass
NPC175389
Tcmid
20189
Pub Chem
11972521209254
Tcmbank
TCMBANKIN031294
Etcm Ingredient
Spiropachysine
Itcmdb Generated
ITX-INGREDIENT-21CD4047C970
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1
Mol Wt
462.7220000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
Mol Log P
6.576500000000008
In Ch Ikey
SLGWGPQWJRVPAD-PZOAWPBASA-N
Num Hdonors
0
Drug Likeness
0.496
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@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C
Herb Alias Names
19587-41-8CHEMBL456512(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one(1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one(+)-SpiropachysineDTXSID50941353BDBM50412079Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-NS00094291
Molecular Weight
462.360
Molecular Weight
462.7 g/mol
Molecular Formula
C31H46N2O
Molecular Formula
C31H46N2O
Molecular Formula
C31H46N2O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.808
Quantitative Estimate Of Drug Likeness（Qed）
0.496