ITCMDBv1
IngredientID 10201

Alopecuquinone

C14H18O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10201
Core Entity Id
14501
Source Entity Count
1
Preferred Name
Alopecuquinone
Name En
Pubchem Id
636698
Smiles Canonical
C1CC(C(C(C2=C(C(C(C1O)O)O)C(=O)C=CC2=O)O)O)O
Molecular Formula
C14H18O8
Molecular Weight
314.2900
Inchikey
VXCGGFJHRBXLTA-RAJIDBTKSA-N
Inchi
InChI=1S/C14H18O8/c15-5-1-2-6(16)10-9(5)13(21)11(19)7(17)3-4-8(18)12(20)14(10)22/h1-2,7-8,11-14,17-22H,3-4H2/t7-,8+,11-,12+,13+,14-
Isomeric Smiles
C1C[C@@H]([C@@H]([C@@H](C2=C([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)C=CC2=O)O)O)O
Cas Id
Ob Score
Mol Logp
-3.0498
Num H Donors
6
Num H Acceptors
8
Num Rotatable Bonds
0
Drug Likeness
0.2580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alopecuquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alopecuquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alopecuquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alopecuquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
看麦娘状莎草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KAN MAI NIANG ZHUANG SHA CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Foxtail-like Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo(10)annulene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo(10)annulene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,10,11,12,-Hexahydroxycyclodeca-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,10,11,12,-Hexahydroxycyclodeca-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,10,11,12-Hexahydroxy-5,6,7,8,9,10,11,12-octahydro-benzocyclodecene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,10,11,12-Hexahydroxy-5,6,7,8,9,10,11,12-octahydro-benzocyclodecene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

看麦娘状莎草KAN MAI NIANG ZHUANG SHA CAOFoxtail-like Galingale(5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo(10)annulene-1,4-dione5,6,7,10,11,12,-Hexahydroxycyclodeca-1,4-benzoquinone5,6,7,10,11,12-Hexahydroxy-5,6,7,8,9,10,11,12-octahydro-benzocyclodecene-1,4-dione

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015318
Npass
NPC144492
Tcmid
982
Pub Chem
636698
Tcmbank
TCMBANKIN049107
Etcm Ingredient
Alopecuquinone
Itcmdb Generated
ITX-INGREDIENT-72B9E7EDE30C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H18O8/c15-5-1-2-6(16)10-9(5)13(21)11(19)7(17)3-4-8(18)12(20)14(10)22/h1-2,7-8,11-14,17-22H,3-4H2/t7-,8+,11-,12+,13+,14-
Mol Wt
314.29
Mol Log P
-3.049799999999998
In Ch Ikey
VXCGGFJHRBXLTA-RAJIDBTKSA-N
Tcm Name
看麦娘状莎草
Tcm Name2
KAN MAI NIANG ZHUANG SHA CAO
Mol2 Path
/TCM_database/2007_3d_all/00982.mol2
Reference
1959
Num Hdonors
6
Tcm Name En
Foxtail-like Galingale
Drug Likeness
0.258
Num Hacceptors
8
Isomeric Smiles
C1C[C@@H]([C@@H]([C@@H](C2=C([C@@H]([C@@H]([C@@H]1O)O)O)C(=O)C=CC2=O)O)O)O
Canonical Smiles
C1CC(C(C(C2=C(C(C(C1O)O)O)C(=O)C=CC2=O)O)O)O
Herb Alias Names
5,6,7,10,11,12-Hexahydroxy-5,6,7,8,9,10,11,12-octahydro-benzocyclodecene-1,4-dione(5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo(10)annulene-1,4-dione(5S,6R,7R,10S,11S,12R)-5,6,7,10,11,12-hexahydroxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-1,4-dione5,6,7,10,11,12,-Hexahydroxycyclodeca-1,4-benzoquinone5 ,6 ,7 ,10 ,11 ,12 ,-Hexahydroxycyclodeca-1,4-benzoquinone
Molecular Weight
314.100
Molecular Weight
314.29 g/mol
Molecular Formula
C14H18O8
Molecular Formula
C14H18O8
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.288