Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30846
- Core Entity Id
- 37468
- Source Entity Count
- 1
- Preferred Name
- Pseudoanisatin
- Name En
- Pubchem Id
- 182028
- Smiles Canonical
- CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)(C)O)O)O
- Molecular Formula
- C15H22O6
- Molecular Weight
- 298.3350
- Inchikey
- NOHXYGXFTACADH-VXVUZNDESA-N
- Inchi
- InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12?,13+,14?,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@]2(C13CC(=O)[C@](C2(COC(=O)C3)C)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2184
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoanisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoanisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Pseudoanisatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Pseudoanisatin
Role
alias
Source
HERB_v2
Preferred
No
Name
31090-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
31090-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8a,11-Trihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8a,11-Trihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10953194
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10953194
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Pseudoanisatin31090-37-68,8a,11-Trihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dioneDTXSID10953194
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041011
Npass
NPC155322
Tcmid
18004
Pub Chem
18202844566790
Tcmbank
TCMBANKIN041467
Etcm Ingredient
Pseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-ED74461FAE05
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8-9,16,19-20H,4-7H2,1-3H3/t8-,9+,12?,13+,14?,15+/m1/s1
Mol Wt
298.3349999999999
Smiles
CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)(C)O)O)O
Mol Log P
-0.2184
In Ch Ikey
NOHXYGXFTACADH-VXVUZNDESA-N
Mol2 Path
/TCM_database/2007_3d_all/18018.mol2
Reference
100, 3358, 4697
Num Hdonors
3
Drug Likeness
0.534
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C[C@@H]([C@]2(C13CC(=O)[C@](C2(COC(=O)C3)C)(C)O)O)O
Canonical Smiles
CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)(C)O)O)O
Herb Alias Names
31090-37-6(+)-PseudoanisatinDTXSID109531948,8a,11-Trihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Molecular Weight
298.140
Molecular Weight
298.33 g/mol
Molecular Formula
C15H22O6
Molecular Formula
C15H22O6
Molecular Formula
C15H22O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.534