Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7577
- Core Entity Id
- 11605
- Source Entity Count
- 1
- Preferred Name
- 6-deoxyjacareubin
- Name En
- Pubchem Id
- 5281629
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C
- Molecular Formula
- C18H14O5
- Molecular Weight
- 310.3050
- Inchikey
- NHNIESSJWQBRJW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5416
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Deoxyjacareubin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Deoxyjacareubin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Deoxyjacareubin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Deoxyjacareubin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-deoxyjacareubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-deoxyjacareubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
构棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
16265-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
16265-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,10-Dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,10-Dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Dehydroxyjacareubin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Dehydroxyjacareubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Desoxyjacareubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Desoxyjacareubin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2183
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2183
Role
alias
Source
HERB_v2
Preferred
No
Name
Jacareubin, 6-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacareubin, 6-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构棘GOU JI16265-56-82H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-5,10-Dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one6-Dehydroxyjacareubin6-DesoxyjacareubinCHEBI:2183Jacareubin, 6-deoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012319
Npass
NPC6633
Tcmid
5183
Sym Map
SMIT21847
Pub Chem
5281629
Tcmbank
TCMBANKIN039766
Etcm Ingredient
6-Deoxyjacareubin
Itcmdb Generated
ITX-INGREDIENT-27291FFD1AFFITX-INGREDIENT-46F784A081C1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
Mol Wt
310.305
Mol Log P
3.541600000000002
Version
v2
In Ch Ikey
NHNIESSJWQBRJW-UHFFFAOYSA-N
Suppress
0
Tcm Name
构棘
Tcm Name2
GOU JI
Mol2 Path
/TCM_database/2007_3d_all/05184.mol2
Reference
3025, 3482, 5050, 5505
Num Hdonors
2
Drug Likeness
0.621
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C
Herb Alias Names
16265-56-86-Desoxyjacareubin6-DehydroxyjacareubinJacareubin, 6-deoxy-5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-CHEBI:21835,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one5,10-Dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Molecular Weight
310.080
Molecular Weight
310.3 g/mol
Molecular Formula
C18H14O5
Molecular Formula
C18H14O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.805
Quantitative Estimate Of Drug Likeness（Qed）
0.621