Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5945
- Core Entity Id
- 9791
- Source Entity Count
- 1
- Preferred Name
- 4-epi-larreatricin
- Name En
- Pubchem Id
- 14213224
- Smiles Canonical
- CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
- Molecular Formula
- C18H20O3
- Molecular Weight
- 284.3550
- Inchikey
- PIBJADPEZQHMQS-FRVJLOGJSA-N
- Inchi
- InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1826
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Epi-larreatricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-epi-larreatricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-epi-larreatricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三齿拉瑞阿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CHI LA RUI A
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creosote-bush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,4'-[(2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-[(2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-epilarreatricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-epilarreatricin
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50391885
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50391885
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69247
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2147417
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2147417
Role
alias
Source
itcmdb_public
Preferred
No
Name
Meso-3,3'-Didemethoxynectandrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Meso-3,3'-Didemethoxynectandrin B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三齿拉瑞阿SAN CHI LA RUI ACreosote-bush4,4'-[(2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol4-((2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl)phenol4-epilarreatricinBDBM50391885CHEBI:69247CHEMBL2147417Meso-3,3'-Didemethoxynectandrin B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010365
Npass
NPC123175
Tcmid
6941
Pub Chem
14213224
Tcmbank
TCMBANKIN037411
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+
Mol Wt
284.355
Mol Log P
4.182600000000003
In Ch Ikey
PIBJADPEZQHMQS-FRVJLOGJSA-N
Tcm Name
三齿拉瑞阿
Tcm Name2
SAN CHI LA RUI A
Mol2 Path
/TCM_database/2007_3d_all/06942.mol2
Reference
1521, 3850
Num Hdonors
2
Tcm Name En
Creosote-bush
Drug Likeness
0.869
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
Canonical Smiles
CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
Herb Alias Names
Meso-3,3'-Didemethoxynectandrin B4-epilarreatricinCHEBI:69247CHEMBL21474174,4'-[(2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol4,4'-((2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl)diphenol4-((2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl)phenol4-[(2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenolBDBM50391885
Molecular Weight
284.3 g/mol
Molecular Formula
C18H20O3
Num Rotatable Bonds
2