Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29321
- Core Entity Id
- 35776
- Source Entity Count
- 1
- Preferred Name
- Pendulone
- Name En
- Pubchem Id
- 5320464
- Smiles Canonical
- COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
- Molecular Formula
- C17H16O6
- Molecular Weight
- 316.3090
- Inchikey
- SHZOHJDZQPQBSW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5259
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pendulone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pendulone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pendulone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pendulone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pendulone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(7-Hydroxychroman-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(7-Hydroxychroman-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
69359-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
69359-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3',4'-dimethoxyisoflavanquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3',4'-dimethoxyisoflavanquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760620
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760620
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:193416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193416
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7985
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7985
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080052
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080052
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13660140
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13660140
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3R)-7-Hydroxychroman-3-Yl]-2,3-Dimethoxy-P-Benzoquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-p-benzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(3r)-7-hydroxychroman-3-yl]-2,3-dimethoxy-p-benzoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-[(3R)-7-hydroxy-3-chromanyl]-2,3-dimethoxy-1,4-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-1,4-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(7-Hydroxychroman-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione69359-09-77-Hydroxy-3',4'-dimethoxyisoflavanquinoneAKOS040760620CHEBI:193416HY-N7985LMPK12080052SCHEMBL136601405-[(3R)-7-Hydroxychroman-3-Yl]-2,3-Dimethoxy-P-Benzoquinone5-[(3R)-7-hydroxy-3-chromanyl]-2,3-dimethoxy-1,4-benzoquinone5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-1,4-benzoquinone5-[(3R)-7-hydroxychroman-3-yl]-2,3-dimethoxy-cyclohexa-2,5-diene-1,4-dione
Cross References
Trusted external identifiers retained for this final record.
Cas
69359-09-7
Herb
HBIN039101HBIN011036
Npass
NPC230435NPC284339
Tcmid
16791
Tcmsp
MOL000494
Sym Map
SMIT17123SMIT03085
Tcm Id
1981
Pub Chem
532046410403457
Tcmbank
TCMBANKIN006596TCMBANKIN031894
Etcm Ingredient
Pendulone
Itcmdb Generated
ITX-INGREDIENT-120F80DC57D6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
Mol Wt
316.3090000000001
Smiles
COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
Mol Log P
1.5259
Version
v1,v2
In Ch Ikey
SHZOHJDZQPQBSW-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.852
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
Molecule Weight
316.33
Canonical Smiles
COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
Herb Alias Names
69359-09-75-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione7-Hydroxy-3',4'-dimethoxyisoflavanquinone5-(7-Hydroxychroman-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dioneSCHEMBL13660140CHEBI:193416HY-N7985LMPK12080052AKOS040760620
Molecular Weight
316.090
Molecular Weight
316.3 g/mol
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Molecular Formula
C17H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.755