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
- 12974
- Core Entity Id
- 17589
- Source Entity Count
- 1
- Preferred Name
- Brasiliensicacid
- Name En
- Pubchem Id
- 71436711
- Smiles Canonical
- CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O
- Molecular Formula
- C32H46O6
- Molecular Weight
- 526.7140
- Inchikey
- KIJUYUSCTWDZNB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)
- Isomeric Smiles
- CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.4316
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brasiliensic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brasiliensicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brasiliensicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
brasiliensicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Brasiliensic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018806
Tcmid
2590
Pub Chem
71436711
Tcmbank
TCMBANKIN015052
Etcm Ingredient
Brasiliensic acid
Itcmdb Generated
ITX-INGREDIENT-4F927885CD20
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)
Mol Wt
526.7140000000005
Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O
Mol Log P
7.431600000000008
In Ch Ikey
KIJUYUSCTWDZNB-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.191
Num Hacceptors
5
Isomeric Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O
Canonical Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC(CCC(=C)C)C(=C)C)O
Molecular Weight
526.330
Molecular Weight
526.7 g/mol
Molecular Formula
C32H46O6
Molecular Formula
C32H46O6
Molecular Formula
C32H46O6
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.103
Quantitative Estimate Of Drug Likeness（Qed）
0.209