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
- 19043
- Core Entity Id
- 24345
- Source Entity Count
- 1
- Preferred Name
- Excoecarin t2
- Name En
- Pubchem Id
- 101762572
- 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-KAEALAHYSA-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 T2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excoecarin t2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excoecarin t2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
excoecarin t2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026297
Tcmid
7688
Pub Chem
101762572
Tcmbank
TCMBANKIN002301
Etcm Ingredient
Excoecarin T2
Itcmdb Generated
ITX-INGREDIENT-79E3C9D80E25
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
Smiles
CC12CCC(C(C1CC(C(O2)(C)C3CO3)O)(C)CC(=O)O)C(C)(C)C(=O)O
Mol Log P
2.3018
In Ch Ikey
QZYFRCBUQAJWKA-KAEALAHYSA-N
Num Hdonors
3
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
Molecular Formula
C20H32O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.308
Quantitative Estimate Of Drug Likeness（Qed）
0.723