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
- 17430
- Core Entity Id
- 22542
- Source Entity Count
- 1
- Preferred Name
- Disparpropylinol b
- Name En
- Pubchem Id
- 10045800
- Smiles Canonical
- CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- LMOOLBWPPNMVJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3
- Isomeric Smiles
- CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8650
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Disparpropylinol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Disparpropylinol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Disparpropylinol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
disparpropylinol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL5277636
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5277636
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL5277636
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024256
Npass
NPC196586
Tcmid
6515
Pub Chem
10045800
Tcmbank
TCMBANKIN041219
Etcm Ingredient
Disparpropylinol B
Itcmdb Generated
ITX-INGREDIENT-B5AD1F1A6EA0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3
Mol Wt
388.4600000000001
Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O
Mol Log P
3.865000000000004
In Ch Ikey
LMOOLBWPPNMVJY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06516.mol2
Reference
5196
Num Hdonors
3
Drug Likeness
0.36
Num Hacceptors
6
Isomeric Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O
Canonical Smiles
CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O
Herb Alias Names
CHEMBL5277636
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.745
Quantitative Estimate Of Drug Likeness（Qed）
0.360