Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27530
- Core Entity Id
- 33786
- Source Entity Count
- 1
- Preferred Name
- Newbouldiaquinone
- Name En
- Pubchem Id
- 11474887
- Smiles Canonical
- CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
- Molecular Formula
- C25H14O5
- Molecular Weight
- 394.3820
- Inchikey
- SPELIYRDTAJZFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H14O5/c1-12-10-11-17-19(22(27)14-7-3-2-6-13(14)21(17)26)18(12)20-23(28)15-8-4-5-9-16(15)24(29)25(20)30/h2-11,28H,1H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9621
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Newbouldiaquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Newbouldiaquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
newbouldiaquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036839
Tcmid
15510
Pub Chem
11474887
Tcmbank
TCMBANKIN043566
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H14O5/c1-12-10-11-17-19(22(27)14-7-3-2-6-13(14)21(17)26)18(12)20-23(28)15-8-4-5-9-16(15)24(29)25(20)30/h2-11,28H,1H3
Mol Wt
394.3820000000001
Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
Mol Log P
3.962120000000003
In Ch Ikey
SPELIYRDTAJZFV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15519.mol2
Reference
4467
Num Hdonors
1
Drug Likeness
0.494
Num Hacceptors
5
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C4=C(C5=CC=CC=C5C(=O)C4=O)O
Molecular Weight
394.4 g/mol
Molecular Formula
C25H14O5
Molecular Formula
C25H14O5
Num Rotatable Bonds
1