Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23194
- Core Entity Id
- 28967
- Source Entity Count
- 1
- Preferred Name
- Javanicin
- Name En
- Pubchem Id
- 10149
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
- Molecular Formula
- C15H14O6
- Molecular Weight
- 290.2710
- Inchikey
- UHPMCKVQTMMPCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
- Cas Id
- Ob Score
- 17.3808
- Mol Logp
- 1.4470
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Javanicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Javanicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Javanicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Javanicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
javanicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-08-00-03646 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
476-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
476-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
476-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7-acetonyl-5,8-dihydroxy-2-methoxy-6-methyl-naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1ULH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5CGN
Role
alias
Source
TCMBank
Preferred
No
Name
ACM476459
Role
alias
Source
TCMBank
Preferred
No
Name
AK555254
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030530799
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2296055
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2296055
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2296055
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1224810
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D6158
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3501
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3501
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3501
Role
alias
Source
HERB_v2
Preferred
No
Name
Javanicin
Role
alias
Source
TCMBank
Preferred
No
Name
Javanicin (Fusarium)
Role
alias
Source
TCMBank
Preferred
No
Name
Javanicin (Fusarium)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Javanicin (Fusarium)
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-95612
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3147213
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YNR51WFW2R
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YNR51WFW2R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YNR51WFW2R
Role
alias
Source
HERB_v2
Preferred
No
Name
YNR51WFW2R
Role
alias
Source
HERB_v2
Preferred
No
Name
YNR51WFW2R
Role
alias
Source
TCMBank
Preferred
No
Name
YNR51WFW2R
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone4-08-00-03646 (Beilstein Handbook Reference)476-45-95,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione7-acetonyl-5,8-dihydroxy-2-methoxy-6-methyl-naphthalene-1,4-dioneAC1L1ULHAC1Q5CGNACM476459AK555254AKOS030530799BRN 2296055CHEMBL1224810CTK1D6158HSDB 3501Javanicin (Fusarium)LS-95612SCHEMBL3147213UNII-YNR51WFW2RYNR51WFW2R
Cross References
Trusted external identifiers retained for this final record.
Cas
476-45-9
Herb
HBIN031502
Npass
NPC88864
Tcmid
11849
Tcmsp
MOL002329MOL008063
Sym Map
SMIT01471SMIT04591
Tcm Id
3290
Pub Chem
10149
Tcmbank
TCMBANKIN019593
Etcm Ingredient
Javanicin
Itcmdb Generated
ITX-INGREDIENT-B71C2AE78F16
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3
Mol Wt
290.271
Smiles
CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
Mol Log P
1.44702
Version
v1,v2
In Ch Ikey
UHPMCKVQTMMPCG-UHFFFAOYSA-N
Ob Score
17.38080952
Suppress
1
Num Hdonors
2
Drug Likeness
0.817
Num Hacceptors
6
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
Molecule Weight
508.52
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C
Herb Alias Names
476-45-95,8-Dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dioneYNR51WFW2R3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dioneJavanicin (Fusarium)HSDB 3501UNII-YNR51WFW2RBRN 2296055
Molecular Weight
508.160
Molecular Weight
290.27 g/mol
Molecule Formula
C24H28O12
Molecular Formula
C24H28O12
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Num Rotatable Bonds
3
Link Ingredient Id
1471.0
Fda Maximum Daily Dose (Fdamdd)
0.057
Quantitative Estimate Of Drug Likeness（Qed）
0.367