Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35226
- Core Entity Id
- 42340
- Source Entity Count
- 1
- Preferred Name
- Threo-austrobailignan-5
- Name En
- Pubchem Id
- 102445802
- Smiles Canonical
- CC1C(C2=CC(=C(C=C2C=C1C)OC)O)C3=CC(=C(C=C3)O)OC
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- XPWUEOIRZVEGJK-YUNKPMOVSA-N
- Inchi
- InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,12,20-22H,1-4H3/t12-,20-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C2=CC(=C(C=C2C=C1C)OC)O)C3=CC(=C(C=C3)O)OC
- Cas Id
- Ob Score
- 49.4869
- Mol Logp
- 4.2999
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Threo-Austrobailignan-5
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Threo-Austrobailignan-5
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Threo-austrobailignan-5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Threo-austrobailignan-5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
threo-austrobailignan-5
Role
preferred
Source
TCMBank
Preferred
Yes
Name
threo-austrobailignan-5
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(7r,8s)-rel-(+)-7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7r,8s)-rel-(+)-7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
135962-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
135962-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801117226
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801117226
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(+)-(7R,8S)-7,8-Dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(+)-(7R,8S)-7,8-Dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7r,8s)-rel-(+)-7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol135962-21-9DTXSID801117226rel-(+)-(7R,8S)-7,8-Dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046351
Tcmsp
MOL009265
Sym Map
SMIT10425
Pub Chem
102445802
Tcmbank
TCMBANKIN014177
Etcm Ingredient
threo-austrobailignan-5
Itcmdb Generated
ITX-INGREDIENT-F3F57D99B285
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,12,20-22H,1-4H3/t12-,20-/m0/s1
Mol Wt
326.392
Mol Log P
4.299900000000003
Version
v1,v2
In Ch Ikey
XPWUEOIRZVEGJK-YUNKPMOVSA-N
Ob Score
49.486871649.48687249.487
Suppress
0
Num Hdonors
2
Drug Likeness
0.883
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@H](C2=CC(=C(C=C2C=C1C)OC)O)C3=CC(=C(C=C3)O)OC
Molecule Weight
326.42
Canonical Smiles
CC1C(C2=CC(=C(C=C2C=C1C)OC)O)C3=CC(=C(C=C3)O)OC
Herb Alias Names
DTXSID801117226(7r,8s)-rel-(+)-7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol135962-21-9rel-(+)-(7R,8S)-7,8-Dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Molecular Weight
326.150
Molecular Weight
326.42
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.909