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
- 35932
- Core Entity Id
- 43128
- Source Entity Count
- 1
- Preferred Name
- Tsugafolin
- Name En
- Pubchem Id
- 45273057
- Smiles Canonical
- COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- KFGFEKHSEPSVNO-AWEZNQCLSA-N
- Inchi
- InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1159
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tsugafolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tsugafolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tsugafolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tsugafolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
66568-97-6
Role
alias
Source
HERB_v2
Preferred
No
Name
66568-97-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762457
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762457
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL537954
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL537954
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016404
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016404
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68389
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-68389
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8697
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8697
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1116
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1116
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one(S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-one66568-97-6AKOS040762457CHEMBL537954CS-0016404DA-68389FS-8697HY-N1116
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047286
Npass
NPC110228
Tcmid
22051
Pub Chem
45273057
Tcmbank
TCMBANKIN041065
Etcm Ingredient
Tsugafolin
Itcmdb Generated
ITX-INGREDIENT-93BCEF64B3DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
Mol Wt
300.31
Smiles
COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O
Mol Log P
3.115900000000002
In Ch Ikey
KFGFEKHSEPSVNO-AWEZNQCLSA-N
Mol2 Path
/TCM_database/2007_3d_all/22067.mol2
Reference
5096
Num Hdonors
1
Drug Likeness
0.943
Num Hacceptors
5
Isomeric Smiles
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O
Canonical Smiles
COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O
Herb Alias Names
66568-97-6(S)-7-Hydroxy-5-methoxy-2-(4-methoxyphenyl)chroman-4-oneCHEMBL537954(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-oneHY-N1116AKOS040762457FS-8697DA-68389CS-0016404
Molecular Weight
300.100
Molecular Weight
300.3 g/mol
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.551
Quantitative Estimate Of Drug Likeness（Qed）
0.943