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: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 700
- Core Entity Id
- 3971
- Source Entity Count
- 1
- Preferred Name
- 2,4,7-trimethoxyphenanthrene
- Name En
- Pubchem Id
- 15693458
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC
- Molecular Formula
- C17H16O3
- Molecular Weight
- 268.3120
- Inchikey
- XMQKMUPVLZWRKF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O3/c1-18-13-6-7-15-11(8-13)4-5-12-9-14(19-2)10-16(20-3)17(12)15/h4-10H,1-3H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC
- Cas Id
- Ob Score
- 14.5010
- Mol Logp
- 4.0188
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,7-Trimethoxyphenanthrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,7-Trimethoxyphenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,7-Trimethoxyphenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,7-trimethoxyphenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,7-trimethoxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,7-trimethoxyphenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL1974136
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1974136
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL1974136
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004268
Npass
NPC44808
Tcmid
21904
Tcmsp
MOL005758
Sym Map
SMIT07470
Pub Chem
15693458
Tcmbank
TCMBANKIN037049
Etcm Ingredient
2,4,7-Trimethoxyphenanthrene
Itcmdb Generated
ITX-INGREDIENT-7C86AC6978AD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H16O3/c1-18-13-6-7-15-11(8-13)4-5-12-9-14(19-2)10-16(20-3)17(12)15/h4-10H,1-3H3
Mol Wt
268.312
Smiles
COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC
Mol Log P
4.018800000000003
Version
v1,v2
In Ch Ikey
XMQKMUPVLZWRKF-UHFFFAOYSA-N
Ob Score
14.50114.50106814.50106836
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21920.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.671
Num Hacceptors
3
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC
Molecule Weight
268.33
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(C=C(C=C3C=C2)OC)OC
Herb Alias Names
SCHEMBL1974136
Molecular Weight
268.110
Molecular Weight
268.31 g/mol
Molecular Formula
C17H16O3
Molecular Formula
C17H16O3
Molecular Formula
C17H16O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.807
Quantitative Estimate Of Drug Likeness（Qed）
0.671