Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28506
- Core Entity Id
- 34871
- Source Entity Count
- 1
- Preferred Name
- O-methylaromoline
- Name En
- Pubchem Id
- 6325627
- Smiles Canonical
- C1([H])([H])C([H])([H])c2c(c(Oc(c([C@]([H])(C([H])([H])c(c([H])c3Oc(c([H])c([H])c4C5([H])[H])c([H])c4[H])c([H])c([H])c3OC([H])([H])[H])N(C([H])([H])[H])C([H])([H])C6([H])[H])c6c([H])c7OC([H])([H])[H]) c7O[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@]5([H])N1C([H])([H])[H]
- Molecular Formula
- C37H40N2O7
- Molecular Weight
- 624.7340
- Inchikey
- YVXUDJFUKQSSHZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C37H40N2O7/c1-38-14-12-23-19-30(43-4)34(40)36-32(23)26(38)16-21-6-9-25(10-7-21)45-29-18-22(8-11-28(29)42-3)17-27-33-24(13-15-39(27)2)20-31(44-5)35(41)37(33)46-36/h6-11,18-20,26-27,40-41H,12-17H2,1-5H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.5650
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Methylaromoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-Methylaromoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
O-methylaromoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-methylaromoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
烟锅草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN GUO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
East-Asia Low Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
烟锅草YAN GUO CAOEast-Asia Low Meadowrue
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038103
Npass
NPC66906
Tcmid
30100
Pub Chem
6325627
Tcmbank
TCMBANKIN048637
Etcm Ingredient
O-Methylaromoline
Itcmdb Generated
ITX-INGREDIENT-7E1DE414E649
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40N2O7/c1-38-14-12-23-19-30(43-4)34(40)36-32(23)26(38)16-21-6-9-25(10-7-21)45-29-18-22(8-11-28(29)42-3)17-27-33-24(13-15-39(27)2)20-31(44-5)35(41)37(33)46-36/h6-11,18-20,26-27,40-41H,12-17H2,1-5H3
Mol Wt
624.7340000000005
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc(c([C@]([H])(C([H])([H])c(c([H])c3Oc(c([H])c([H])c4C5([H])[H])c([H])c4[H])c([H])c([H])c3OC([H])([H])[H])N(C([H])([H])[H])C([H])([H])C6([H])[H])c6c([H])c7OC([H])([H])[H])
c7O[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@]5([H])N1C([H])([H])[H]
Mol Log P
6.565000000000011
In Ch Ikey
YVXUDJFUKQSSHZ-UHFFFAOYSA-N
Tcm Name
烟锅草
Tcm Name2
YAN GUO CAO
Mol2 Path
/TCM_database/2003_3d_all/5494.mol2
Reference
1311
Num Hdonors
2
Tcm Name En
East-Asia Low Meadowrue
Drug Likeness
0.263
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC
Molecular Weight
624.280
Molecular Formula
C37H40N2O7
Molecular Formula
C37H40N2O7
Molecular Formula
C37H40N2O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.263