IngredientID 38724
1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
C24H24O6
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38724
- Core Entity Id
- 67336
- Source Entity Count
- 1
- Preferred Name
- 1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
- Name En
- Pubchem Id
- 11553272
- Smiles Canonical
- CC(=CCC1=C(C=C(C2=C1OC3=C(C4=C(C=CC(O4)(C)C)C=C3C2=O)O)O)OC)C
- Molecular Formula
- C24H24O6
- Molecular Weight
- 408.4500
- Inchikey
- OCYZJBDJUYIHMM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H24O6/c1-12(2)6-7-14-17(28-5)11-16(25)18-19(26)15-10-13-8-9-24(3,4)30-21(13)20(27)23(15)29-22(14)18/h6,8-11,25,27H,7H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0589
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,5-Dihydroxy-3-methoxy-6',6'-dimethyl-2H-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-dihydroxy-3-methoxy-6',6'-dimethyl-2h-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2H,6H-Pyrano[3,2-b]xanthene-6-one, 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-Pyrano[3,2-b]xanthene-6-one, 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-DIHYDROXY-9-METHOXY-2,2-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-1,11-DIOXATETRACEN-6-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
7,12-DIHYDROXY-9-METHOXY-2,2-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-1,11-DIOXATETRACEN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthene-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthene-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
864516-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
864516-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961778
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961778
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9108
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9108
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nigrolineaxanthone V
Role
alias
Source
HERB_v2
Preferred
No
Name
Nigrolineaxanthone V
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,6H-Pyrano[3,2-b]xanthene-6-one, 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-7,12-DIHYDROXY-9-METHOXY-2,2-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-1,11-DIOXATETRACEN-6-ONE7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthene-6-one7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one864516-31-4AKOS032961778FS-9108Nigrolineaxanthone V
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001659
Npass
NPC242414
Tcmid
5973
Pub Chem
11553272
Tcmbank
TCMBANKIN046667
Etcm Ingredient
1,5-Dihydroxy-3-methoxy-6',6'-dimethyl-2H-pyrano(2',3':6,7)-4-(3-methylbut-2-enyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-7E6B6D9ED15F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O6/c1-12(2)6-7-14-17(28-5)11-16(25)18-19(26)15-10-13-8-9-24(3,4)30-21(13)20(27)23(15)29-22(14)18/h6,8-11,25,27H,7H2,1-5H3
Mol Wt
408.4500000000002
Smiles
CC(=CCC1=C(C=C(C2=C1OC3=C(C4=C(C=CC(O4)(C)C)C=C3C2=O)O)O)OC)C
Mol Log P
5.058900000000005
In Ch Ikey
OCYZJBDJUYIHMM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05974.mol2
Reference
916
Num Hdonors
2
Drug Likeness
0.465
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)O)OC)C
Herb Alias Names
Nigrolineaxanthone V864516-31-47,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one2H,6H-Pyrano[3,2-b]xanthene-6-one, 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthene-6-one7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-oneAKOS032961778FS-91087,12-DIHYDROXY-9-METHOXY-2,2-DIMETHYL-10-(3-METHYLBUT-2-EN-1-YL)-1,11-DIOXATETRACEN-6-ONE7,12-Dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
Molecular Weight
408.160
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Molecular Formula
C24H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.465