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
- 19042
- Core Entity Id
- 24344
- Source Entity Count
- 1
- Preferred Name
- Excoecarin t1
- Name En
- Pubchem Id
- 101762571
- Smiles Canonical
- CC12CCC(C(C1CC(C(O2)(C)C3CO3)O)(C)CC(=O)O)C(C)(C)C(=O)O
- Molecular Formula
- C20H32O7
- Molecular Weight
- 384.4690
- Inchikey
- QZYFRCBUQAJWKA-UWIKLMCOSA-N
- Inchi
- InChI=1S/C20H32O7/c1-17(2,16(24)25)11-6-7-19(4)12(18(11,3)9-15(22)23)8-13(21)20(5,27-19)14-10-26-14/h11-14,21H,6-10H2,1-5H3,(H,22,23)(H,24,25)/t11-,12+,13?,14-,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@]([C@@H]1CC([C@](O2)(C)[C@H]3CO3)O)(C)CC(=O)O)C(C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3018
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excoecarin T1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Excoecarin T1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excoecarin t1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excoecarin t1
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
HBIN026296
Tcmid
7687
Pub Chem
101762571
Tcmbank
TCMBANKIN047795
Etcm Ingredient
Excoecarin T1
Itcmdb Generated
ITX-INGREDIENT-2DAB6BE84C57
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O7/c1-17(2,16(24)25)11-6-7-19(4)12(18(11,3)9-15(22)23)8-13(21)20(5,27-19)14-10-26-14/h11-14,21H,6-10H2,1-5H3,(H,22,23)(H,24,25)/t11-,12+,13?,14-,18+,19+,20-/m1/s1
Mol Wt
384.4690000000001
Mol Log P
2.3018
In Ch Ikey
QZYFRCBUQAJWKA-UWIKLMCOSA-N
Tcm Name
海漆
Tcm Name2
HAI QI
Mol2 Path
/TCM_database/2007_3d_all/07688.mol2
Reference
3461
Num Hdonors
3
Tcm Name En
Bling-your-eye-tree
Drug Likeness
0.623
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC([C@](O2)(C)[C@H]3CO3)O)(C)CC(=O)O)C(C)(C)C(=O)O
Canonical Smiles
CC12CCC(C(C1CC(C(O2)(C)C3CO3)O)(C)CC(=O)O)C(C)(C)C(=O)O
Molecular Weight
368.220
Molecular Weight
384.5 g/mol
Molecular Formula
C20H32O6
Molecular Formula
C20H32O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.253
Quantitative Estimate Of Drug Likeness（Qed）
0.723