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
- 23076
- Core Entity Id
- 28837
- Source Entity Count
- 1
- Preferred Name
- Isovaleroyloxylinalool
- Name En
- Pubchem Id
- 101356834
- Smiles Canonical
- CC(C)CC(=O)OCC(=CCCC(C)(C=C)O)C
- Molecular Formula
- C15H26O3
- Molecular Weight
- 254.3700
- Inchikey
- KJYMNPLQWSOOKV-MDWZMJQESA-N
- Inchi
- InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+
- Isomeric Smiles
- CC(C)CC(=O)OC/C(=C/CCC(C)(C=C)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.2392
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovaleroyloxylinalool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovaleroyloxylinalool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovaleroyloxylinalool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isovaleroyloxylinalool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
香刺柏非洲变种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG CI BAI FEI ZHOU BIAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mastic Africa Juniper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香刺柏非洲变种XIANG CI BAI FEI ZHOU BIAN ZHONGMastic Africa Juniper*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031336
Npass
NPC82965
Tcmid
11757
Pub Chem
101356834
Tcmbank
TCMBANKIN040521
Etcm Ingredient
Isovaleroyloxylinalool
Itcmdb Generated
ITX-INGREDIENT-AF359DA93F09
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+
Mol Wt
254.3699999999999
Mol Log P
3.239200000000002
In Ch Ikey
KJYMNPLQWSOOKV-MDWZMJQESA-N
Tcm Name
香刺柏非洲变种
Tcm Name2
XIANG CI BAI FEI ZHOU BIAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/11760.mol2
Reference
3851
Num Hdonors
1
Tcm Name En
Mastic Africa Juniper*
Drug Likeness
0.534
Num Hacceptors
3
Isomeric Smiles
CC(C)CC(=O)OC/C(=C/CCC(C)(C=C)O)/C
Canonical Smiles
CC(C)CC(=O)OCC(=CCCC(C)(C=C)O)C
Molecular Weight
254.190
Molecular Weight
254.36 g/mol
Molecular Formula
C15H26O3
Molecular Formula
C15H26O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.534