Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12256
- Core Entity Id
- 16791
- Source Entity Count
- 1
- Preferred Name
- Berchemiasidea_qt
- Name En
- Pubchem Id
- 44576009
- Smiles Canonical
- C1CC(=O)C2=C(C1O)C=CC=C2O
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1870
- Inchikey
- ZXYYTDCENDYKBR-SSDOTTSWSA-N
- Inchi
- InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1
- Isomeric Smiles
- C1CC(=O)C2=C([C@@H]1O)C=CC=C2O
- Cas Id
- Ob Score
- 44.2517
- Mol Logp
- 1.4021
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Berchemiasidea_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Berchemiasidea_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berchemiasidea_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Berchemiasidea_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
berchemiasideA_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-isosclerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-isosclerone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Regiolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Regiolone
Role
alias
Source
HERB_v2
Preferred
No
Name
1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
137494-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
137494-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CP52QT43RP
Role
alias
Source
itcmdb_public
Preferred
No
Name
CP52QT43RP
Role
alias
Source
HERB_v2
Preferred
No
Name
Regiolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Regiolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Regiolone, (R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Regiolone, (R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosclerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Regiolone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4,8-Dihydroxy-3,4-dihydronaphthalene-1(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4,8-dihydroxytetralin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-Isosclerone
Role
alias
Source
itcmdb_public
Preferred
No
Name
54712-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3318321
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosclerone, (S)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosclerone-
Role
alias
Source
HERB_v2
Preferred
No
Name
YF5MZ96X5K
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-isosclerone(4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone(4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one(R)-(-)-Regiolone1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-137494-04-3CP52QT43RPRegioloneRegiolone, (R)-(-)-Isosclerone(-)-Regiolone(4S)-4,8-Dihydroxy-3,4-dihydronaphthalene-1(2H)-one(4S)-4,8-dihydroxytetralin-1-one(S)-(+)-Isosclerone54712-38-8CHEMBL3318321Isosclerone, (S)-(+)-Isosclerone-YF5MZ96X5K
Cross References
Trusted external identifiers retained for this final record.
Cas
54712-38-8
Herb
HBIN017899HBIN031225
Npass
NPC216297NPC7151
Tcmid
1857340029614432617
Tcmsp
MOL008424MOL010630
Sym Map
SMIT09717SMIT11646
Pub Chem
445760091044225113369486
Tcmbank
TCMBANKIN027796
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1
Mol Wt
178.187
Mol Log P
1.4021
Version
v1,v2
In Ch Ikey
ZXYYTDCENDYKBR-SSDOTTSWSA-N
Ob Score
44.25170444.2517041344.252
Suppress
0
Num Hdonors
2
Drug Likeness
0.631
Num Hacceptors
3
Isomeric Smiles
C1CC(=O)C2=C([C@@H]1O)C=CC=C2O
Molecule Weight
178.2
Canonical Smiles
C1CC(=O)C2=C(C1O)C=CC=C2O
Herb Alias Names
Regiolone137494-04-3(-)-isosclerone(4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one(R)-(-)-RegioloneRegiolone, (R)-(-)-CP52QT43RP1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-(4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-
Molecular Weight
178.2
Molecular Formula
C10H10O3
Num Rotatable Bonds
0