ITCMDBv1
IngredientID 34065

Stizophyllin

C21H28O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34065
Core Entity Id
41060
Source Entity Count
1
Preferred Name
Stizophyllin
Name En
Pubchem Id
122990
Smiles Canonical
CC(=O)C1=CCC2C1(C(CC3C2=CCC4=CC(C(CC34C)O)O)O)C
Molecular Formula
C21H28O4
Molecular Weight
344.4510
Inchikey
IWQKGRNFKYKJHS-VUZPHRLFSA-N
Inchi
InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16?,17+,18+,19+,20-,21+/m0/s1
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](CC3C2=CCC4=C[C@H]([C@@H](C[C@]34C)O)O)O)C
Cas Id
Ob Score
Mol Logp
2.2971
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6380
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Stizophyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stizophyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stizophyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
陆生革菌*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHENG GE JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Terrestrial Thelephore*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2R,3R,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
109237-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
109237-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,12-Trihydroxypregna-4,7,16-trien-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,12-Trihydroxypregna-4,7,16-trien-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-alpha,3-beta,12-beta-Trihydroxypregna-4,7,16-trien-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-alpha,3-beta,12-beta-Trihydroxypregna-4,7,16-trien-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5225
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5225
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50911051
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50911051
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregna-4,7,16-trien-20-one, 2-alpha,3-beta,12-beta-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregna-4,7,16-trien-20-one, 2-alpha,3-beta,12-beta-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

陆生革菌*LU SHENG GE JUNTerrestrial Thelephore*1-[(2R,3R,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone109237-00-52,3,12-Trihydroxypregna-4,7,16-trien-20-one2-alpha,3-beta,12-beta-Trihydroxypregna-4,7,16-trien-20-oneCCRIS 5225DTXSID50911051Pregna-4,7,16-trien-20-one, 2-alpha,3-beta,12-beta-trihydroxy-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044958
Npass
NPC117133
Tcmid
20370
Pub Chem
12299013890847
Tcmbank
TCMBANKIN037107

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16?,17+,18+,19+,20-,21+/m0/s1
Mol Wt
344.451
Mol Log P
2.297100000000001
In Ch Ikey
IWQKGRNFKYKJHS-VUZPHRLFSA-N
Tcm Name
陆生革菌*
Tcm Name2
LU SHENG GE JUN
Mol2 Path
/TCM_database/2007_3d_all/20386.mol2
Reference
4446
Num Hdonors
3
Tcm Name En
Terrestrial Thelephore*
Drug Likeness
0.638
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](CC3C2=CCC4=C[C@H]([C@@H](C[C@]34C)O)O)O)C
Canonical Smiles
CC(=O)C1=CCC2C1(C(CC3C2=CCC4=CC(C(CC34C)O)O)O)C
Herb Alias Names
109237-00-51-[(2R,3R,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone2,3,12-Trihydroxypregna-4,7,16-trien-20-oneCCRIS 52252-alpha,3-beta,12-beta-Trihydroxypregna-4,7,16-trien-20-oneDTXSID50911051Pregna-4,7,16-trien-20-one, 2-alpha,3-beta,12-beta-trihydroxy-
Molecular Weight
344.4 g/mol
Molecular Formula
C21H28O4
Num Rotatable Bonds
1