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
- 9762
- Core Entity Id
- 14019
- Source Entity Count
- 1
- Preferred Name
- Agallochin e
- Name En
- Pubchem Id
- 15543017
- Smiles Canonical
- CC1(C2CCC3(C(C2(CC(=O)O1)C)CCC(O3)(C)C=C)C)C
- Molecular Formula
- C19H30O3
- Molecular Weight
- 306.4460
- Inchikey
- VQWXIOITDURSCC-CZAUZLFCSA-N
- Inchi
- InChI=1S/C19H30O3/c1-7-17(4)10-8-14-18(5)12-15(20)21-16(2,3)13(18)9-11-19(14,6)22-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17+,18-,19+/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2(CC(=O)OC3(C)C)C)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 4.2582
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agallochin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agallochin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agallochin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agallochin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海漆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bling-your-eye-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海漆HAI QIBling-your-eye-tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014806
Npass
NPC209972
Tcmid
688
Pub Chem
15543017
Tcmbank
TCMBANKIN044409
Etcm Ingredient
Agallochin E
Itcmdb Generated
ITX-INGREDIENT-A31FC56D20B3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O3/c1-7-17(4)10-8-14-18(5)12-15(20)21-16(2,3)13(18)9-11-19(14,6)22-17/h7,13-14H,1,8-12H2,2-6H3/t13-,14+,17+,18-,19+/m1/s1
Mol Wt
306.446
Mol Log P
4.258200000000004
In Ch Ikey
VQWXIOITDURSCC-CZAUZLFCSA-N
Tcm Name
海漆
Tcm Name2
HAI QI
Mol2 Path
/TCM_database/2007_3d_all/00688.mol2
Reference
5114
Num Hdonors
0
Tcm Name En
Bling-your-eye-tree
Drug Likeness
0.536
Num Hacceptors
3
Isomeric Smiles
C[C@@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2(CC(=O)OC3(C)C)C)C)C=C
Canonical Smiles
CC1(C2CCC3(C(C2(CC(=O)O1)C)CCC(O3)(C)C=C)C)C
Molecular Weight
306.220
Molecular Weight
306.4 g/mol
Molecular Formula
C19H30O3
Molecular Formula
C19H30O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.559
Quantitative Estimate Of Drug Likeness（Qed）
0.536