Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 4Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33251
- Core Entity Id
- 40151
- Source Entity Count
- 1
- Preferred Name
- Shinjulactone k
- Name En
- Pubchem Id
- 460541
- Smiles Canonical
- CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O
- Molecular Formula
- C22H32O7
- Molecular Weight
- 408.4910
- Inchikey
- PTDBSDVVEJXDNB-BNCGWYJDSA-N
- Inchi
- InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,17-,18-,19+,21-,22+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)O)C)C)O
- Cas Id
- 94451-22-6
- Ob Score
- 14.9320
- Mol Logp
- 1.4789
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shinjulactone K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shinjulactone K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shinjulactone K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shinjulactone k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shinjulactone k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(dihydroxy-tetramethyl-dioxo-[?]yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(dihydroxy-tetramethyl-dioxo-[?]yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
94451-22-6
Role
alias
Source
HERB_v2
Preferred
No
Name
94451-22-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
94451-22-6
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-026415
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40241495
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40241495
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2.alpha.,11.alpha.,12.alpha.)
Role
alias
Source
TCMBank
Preferred
No
Name
Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2alpha,11alpha,12alpha)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2alpha,11alpha,12alpha)
Role
alias
Source
HERB_v2
Preferred
No
Name
shinjulactone k
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(dihydroxy-tetramethyl-dioxo-[?]yl) acetate94451-22-6AIDS-026415DTXSID40241495Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2.alpha.,11.alpha.,12.alpha.)Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2alpha,11alpha,12alpha)
Cross References
Trusted external identifiers retained for this final record.
Cas
94451-22-6
Herb
HBIN043915
Tcmid
19812
Tcmsp
MOL006281
Sym Map
SMIT07927SMIT17702
Pub Chem
460541
Tcmbank
TCMBANKIN026070
Etcm Ingredient
Shinjulactone K
Itcmdb Generated
ITX-INGREDIENT-BBFDE3933DEC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,17-,18-,19+,21-,22+/m1/s1
Mol Wt
408.4910000000002
Cas Id
94451-22-6
Smiles
CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O
Mol Log P
1.4789
Version
v1,v2
In Ch Ikey
PTDBSDVVEJXDNB-BNCGWYJDSA-N
Ob Score
14.93214.93206914.93206941
Suppress
1
Num Hdonors
2
Drug Likeness
0.632
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)O)C)C)O
Molecule Weight
408.54
Canonical Smiles
CC1CC(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(=O)O3)C)OC(=O)C)O)C)C)O
Herb Alias Names
94451-22-6Picrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2alpha,11alpha,12alpha)DTXSID40241495(dihydroxy-tetramethyl-dioxo-[?]yl) acetatePicrasane-1,16-dione, 12-(actyloxy)-2,12-dihydroxy-, (2.alpha.,11.alpha.,12.alpha.)
Molecular Weight
408.210
Molecular Weight
408.49
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Molecular Formula
C22H32O7
Num Rotatable Bonds
1
Link Ingredient Id
7927.0
Fda Maximum Daily Dose (Fdamdd)
0.184
Quantitative Estimate Of Drug Likeness（Qed）
0.632