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
- 9625
- Core Entity Id
- 13866
- Source Entity Count
- 1
- Preferred Name
- Acumitin
- Name En
- Pubchem Id
- 10096070
- Smiles Canonical
- C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
- Molecular Formula
- C29H22O6
- Molecular Weight
- 466.4890
- Inchikey
- NIFSYUFGZVWGGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4693
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acumitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acumitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acumitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-4-(3-phenylpropanoyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
723303-00-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
723303-00-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65369
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27133811
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133811
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-4-(3-phenylpropanoyl)xanthen-9-one1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one723303-00-2CHEBI:65369Q27133811
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014652
Npass
NPC153017
Tcmid
594
Tcm Id
20978
Pub Chem
10096070
Tcmbank
TCMBANKIN047199
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2
Mol Wt
466.4890000000001
Smiles
C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
Mol Log P
5.469300000000007
In Ch Ikey
NIFSYUFGZVWGGD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00594.mol2
Reference
4261
Num Hdonors
3
Drug Likeness
0.226
Num Hacceptors
6
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O
Herb Alias Names
CHEBI:653691,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one1,3-dihydroxy-2-((2-hydroxyphenyl)methyl)-4-(3-phenylpropanoyl)xanthen-9-oneQ27133811723303-00-2
Molecular Weight
466.5 g/mol
Molecular Formula
C29H22O6
Molecular Formula
C29H22O6
Num Rotatable Bonds
6