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
- 11543
- Core Entity Id
- 15999
- Source Entity Count
- 1
- Preferred Name
- Artocommunol cb
- Name En
- Pubchem Id
- 639645
- Smiles Canonical
- CC(=CCCC(=CCC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)C)C
- Molecular Formula
- C35H40O6
- Molecular Weight
- 556.6990
- Inchikey
- MXUVULSNGAUYDB-WSDLNYQXSA-N
- Inchi
- InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.5049
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artocommunol CB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Artocommunol cb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artocommunol cb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
artocommunol cb
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano(2,3-f)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
502627-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
502627-54-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano(2,3-f)chromen-4-one2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone502627-54-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016981
Npass
NPC96439
Tcmid
1811
Pub Chem
639645
Tcmbank
TCMBANKIN038829
Etcm Ingredient
Artocommunol CB
Itcmdb Generated
ITX-INGREDIENT-489F4B850344
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12+
Mol Wt
556.6990000000003
Smiles
CC(=CCCC(=CCC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)C)C
Mol Log P
8.504900000000005
In Ch Ikey
MXUVULSNGAUYDB-WSDLNYQXSA-N
Mol2 Path
/TCM_database/2007_3d_all/01811.mol2
Reference
4682
Num Hdonors
3
Drug Likeness
0.241
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)CC=C(C)C)(C)C)C4=C(C=C(C=C4)O)O)C)C
Herb Alias Names
5,2',4'-Trihydroxy-3-geranyl-7,8-(2,2-dimethyl-6H-pyrano)-6-prenylflavone2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano[2,3-f]chromen-4-one2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one2-(2,4-Dihydroxy-phenyl)-3-(3,7-dimethyl-octa-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-but-2-enyl)-8H-pyrano(2,3-f)chromen-4-one2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano(2,3-f)chromen-4-one2-(2,4-dihydroxyphenyl)-3-((2E)-3,7-dimethylocta-2,6-dienyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-4-one502627-54-5
Molecular Weight
556.280
Molecular Weight
556.7 g/mol
Molecular Formula
C35H40O6
Molecular Formula
C35H40O6
Molecular Formula
C35H40O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.241