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
- 22484
- Core Entity Id
- 28175
- Source Entity Count
- 1
- Preferred Name
- Isochamuvaritin
- Name En
- Pubchem Id
- 10411554
- Smiles Canonical
- C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
- Molecular Formula
- C29H24O5
- Molecular Weight
- 452.5060
- Inchikey
- VBENIJLFKRPAAF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2
- Isomeric Smiles
- C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 5.9062
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isochamuvaritin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isochamuvaritin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isochamuvaritin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-9H-xanthen-4-yl)-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
723302-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
723302-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66092
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66092
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134606
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134606
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-9H-xanthen-4-yl)-3-phenylpropan-1-one1-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one723302-99-6CHEBI:66092Q27134606
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030574
Npass
NPC281150
Tcmid
11320
Tcm Id
20202
Pub Chem
10411554
Tcmbank
TCMBANKIN045123
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2
Mol Wt
452.5060000000002
Smiles
C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
Mol Log P
5.906200000000006
In Ch Ikey
VBENIJLFKRPAAF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11323.mol2
Reference
4261
Num Hdonors
3
Drug Likeness
0.279
Num Hacceptors
5
Isomeric Smiles
C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
Canonical Smiles
C1C2=CC=CC=C2OC3=C(C(=C(C(=C31)O)CC4=CC=CC=C4O)O)C(=O)CCC5=CC=CC=C5
Herb Alias Names
CHEBI:660921-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one1-(1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-9H-xanthen-4-yl)-3-phenylpropan-1-one1-(1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl)-3-phenylpropan-1-oneQ27134606723302-99-6
Molecular Weight
452.5 g/mol
Molecular Formula
C29H24O5
Molecular Formula
C29H24O5
Num Rotatable Bonds
6