Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37522
- Core Entity Id
- 56402
- Source Entity Count
- 1
- Preferred Name
- 10-o-methylmacluraxanthone
- Name En
- Pubchem Id
- 71458306
- Smiles Canonical
- CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C
- Molecular Formula
- C24H24O6
- Molecular Weight
- 408.4500
- Inchikey
- XPXBUMXEOVNYQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H24O6/c1-7-23(2,3)16-19-13(10-11-24(4,5)30-19)18(27)15-17(26)12-8-9-14(25)21(28-6)20(12)29-22(15)16/h7-11,25,27H,1H2,2-6H3
- Isomeric Smiles
- CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0138
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-O-Methylmacluraxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-o-methylmacluraxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-o-methylmacluraxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-o-methylmacluraxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
856428-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
856428-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2147811
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2147811
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-one5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one856428-88-1CHEMBL2147811
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000184
Npass
NPC57715
Tcmid
14564
Pub Chem
71458306
Tcmbank
TCMBANKIN037785
Etcm Ingredient
10-O-Methylmacluraxanthone
Itcmdb Generated
ITX-INGREDIENT-EC53F847D753
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O6/c1-7-23(2,3)16-19-13(10-11-24(4,5)30-19)18(27)15-17(26)12-8-9-14(25)21(28-6)20(12)29-22(15)16/h7-11,25,27H,1H2,2-6H3
Mol Wt
408.4500000000002
Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C
Mol Log P
5.013800000000005
In Ch Ikey
XPXBUMXEOVNYQI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14572.mol2
Reference
4094
Num Hdonors
2
Drug Likeness
0.468
Num Hacceptors
6
Isomeric Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C
Canonical Smiles
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4OC)O)O)C
Herb Alias Names
5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-one5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-oneCHEMBL2147811856428-88-1
Molecular Weight
408.160
Molecular Weight
408.4 g/mol
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.512
Quantitative Estimate Of Drug Likeness（Qed）
0.468