Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29157
- Core Entity Id
- 35595
- Source Entity Count
- 1
- Preferred Name
- Parvifolol d
- Name En
- Pubchem Id
- 10601899
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)C=CC5=CC(=CC(=C5)O)O
- Molecular Formula
- C30H26O8
- Molecular Weight
- 514.5300
- Inchikey
- JZRNLEJUOUYRLZ-ZEALOZJZSA-N
- Inchi
- InChI=1S/C30H26O8/c1-36-26-13-18(5-6-25(26)35)29-28(19-11-22(33)15-23(34)12-19)24-9-17(10-27(37-2)30(24)38-29)4-3-16-7-20(31)14-21(32)8-16/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@@H]([C@H]2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6678
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parvifolol D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Parvifolol D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Parvifolol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Parvifolol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parvifolol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parvifolol d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
291535-64-3
Role
alias
Source
HERB_v2
Preferred
No
Name
291535-64-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762338
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762338
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0142901
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0142901
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801100924
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801100924
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8304
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8304
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,3R)-5-((E)-2-(3-(3,5-Dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)vinyl)benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,3R)-5-((E)-2-(3-(3,5-Dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)vinyl)benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-291535-64-3AKOS040762338CS-0142901DTXSID801100924HY-N8304rel-(2R,3R)-5-((E)-2-(3-(3,5-Dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)vinyl)benzene-1,3-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038893
Npass
NPC291292
Tcmid
16679
Sym Map
SMIT17113
Pub Chem
10601899
Tcmbank
TCMBANKIN038060
Etcm Ingredient
Parvifolol D
Itcmdb Generated
ITX-INGREDIENT-08905DE70732
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H26O8/c1-36-26-13-18(5-6-25(26)35)29-28(19-11-22(33)15-23(34)12-19)24-9-17(10-27(37-2)30(24)38-29)4-3-16-7-20(31)14-21(32)8-16/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1
Mol Wt
514.5300000000003
Smiles
COC1=CC(=CC2=C1OC(C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)C=CC5=CC(=CC(=C5)O)O
Mol Log P
5.667800000000009
Version
v1,v2
In Ch Ikey
JZRNLEJUOUYRLZ-ZEALOZJZSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16691.mol2
Reference
2233, 2234, 3550
Num Hdonors
5
Drug Likeness
0.208
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)/C=C/C5=CC(=CC(=C5)O)O
Canonical Smiles
COC1=CC(=CC2=C1OC(C2C3=CC(=CC(=C3)O)O)C4=CC(=C(C=C4)O)OC)C=CC5=CC(=CC(=C5)O)O
Herb Alias Names
DTXSID801100924HY-N8304AKOS040762338291535-64-3CS-01429011,3-Benzenediol, 5-[(2R,3R)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-benzofuranyl]-, rel-rel-(2R,3R)-5-((E)-2-(3-(3,5-Dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl)vinyl)benzene-1,3-diol
Molecular Weight
516.180
Molecular Weight
514.5 g/mol
Molecular Formula
C30H28O8
Molecular Formula
C30H26O8
Molecular Formula
C30H26O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.370