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
- 17385
- Core Entity Id
- 22492
- Source Entity Count
- 1
- Preferred Name
- Diospyrin
- Name En
- Pubchem Id
- 308140
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O
- Molecular Formula
- C22H14O6
- Molecular Weight
- 374.3480
- Inchikey
- WRFTYMHHWSAKSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1124
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diospyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diospyrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diospyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diospyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diospyros sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
28164-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28164-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1297556
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1297556
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7335
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7335
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euclein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euclein
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 208730
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 208730
Role
alias
Source
itcmdb_public
Preferred
No
Name
O0IQZ8B2R7
Role
alias
Source
HERB_v2
Preferred
No
Name
O0IQZ8B2R7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-O0IQZ8B2R7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O0IQZ8B2R7
Role
alias
Source
itcmdb_public
Preferred
No
Name
diospyrin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Diospyros sp.28164-57-05-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dioneBRN 1297556CCRIS 7335EucleinNSC 208730O0IQZ8B2R7UNII-O0IQZ8B2R7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024199
Npass
NPC146647
Tcmid
6458
Tcm Id
19960
Pub Chem
308140
Tcmbank
TCMBANKIN049708
Etcm Ingredient
Diospyrin
Itcmdb Generated
ITX-INGREDIENT-8BCBA3169647
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
Mol Wt
374.3480000000001
Mol Log P
3.112440000000002
In Ch Ikey
WRFTYMHHWSAKSK-UHFFFAOYSA-N
Tcm Name2
Diospyros sp.
Mol2 Path
/TCM_database/2007_3d_all/06459.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.794
Num Hacceptors
6
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=CC4=O)O
Herb Alias Names
Euclein28164-57-0UNII-O0IQZ8B2R7O0IQZ8B2R7CCRIS 7335NSC 208730NSC-208730BRN 12975565-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-7-methylnaphthalene-1,4-dione
Molecular Weight
374.080
Molecular Weight
374.3 g/mol
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.794