Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7578
- Core Entity Id
- 11606
- Source Entity Count
- 1
- Preferred Name
- 6-deoxypseudoanisatin
- Name En
- Pubchem Id
- 3081646
- Smiles Canonical
- CC1CCC2(C13CC(=O)C34C(=O)C(C2(CO4)C)C)O
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- PZVGVKOLTVKLNQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3
- Isomeric Smiles
- CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6667
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Deoxypseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-deoxypseudoanisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-deoxypseudoanisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-deoxypseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5a-Propano-5aH-cyclopent(d)oxepin-4,10(5H)-dione, hexahydro-8,8a-dihydroxy-1,6,11-trimethyl-, (1S-(1alpha,5aalpha,6beta,8beta,8aalpha,11R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5a-Propano-5aH-cyclopent(d)oxepin-4,10(5H)-dione, hexahydro-8,8a-dihydroxy-1,6,11-trimethyl-, (1S-(1alpha,5aalpha,6beta,8beta,8aalpha,11R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
116085-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
116085-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8a-Dihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8a-Dihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80921906
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80921906
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5a-Propano-5aH-cyclopent(d)oxepin-4,10(5H)-dione, hexahydro-8,8a-dihydroxy-1,6,11-trimethyl-, (1S-(1alpha,5aalpha,6beta,8beta,8aalpha,11R*))-116085-02-04,5-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione8,8a-Dihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dioneDTXSID80921906
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012320
Npass
NPC129938
Tcmid
5203
Pub Chem
3081646
Tcmbank
TCMBANKIN014966
Etcm Ingredient
6-Deoxypseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-0147895E8DD1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O5/c1-8-4-11(17)15(19)13(3)7-20-12(18)6-14(8,15)5-10(16)9(13)2/h8-9,11,17,19H,4-7H2,1-3H3
Mol Wt
282.336
Smiles
CC1CCC2(C13CC(=O)C34C(=O)C(C2(CO4)C)C)O
Mol Log P
0.6667000000000001
In Ch Ikey
PZVGVKOLTVKLNQ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.638
Num Hacceptors
5
Isomeric Smiles
CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O
Canonical Smiles
CC1CC(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O
Herb Alias Names
116085-02-04,5-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione1,5a-Propano-5aH-cyclopent(d)oxepin-4,10(5H)-dione, hexahydro-8,8a-dihydroxy-1,6,11-trimethyl-, (1S-(1alpha,5aalpha,6beta,8beta,8aalpha,11R*))-DTXSID809219068,8a-Dihydroxy-1,6,11-trimethylhexahydro-1,5a-propanocyclopenta[d]oxepine-4,10(5H)-dione
Molecular Weight
282.150
Molecular Formula
C15H22O5
Molecular Formula
C15H20O4
Molecular Formula
C15H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.638