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
- 19041
- Core Entity Id
- 24342
- Source Entity Count
- 1
- Preferred Name
- Excoecarin s
- Name En
- Pubchem Id
- 101762570
- Smiles Canonical
- CC12CCC(C(C1CC(C(O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O
- Molecular Formula
- C20H32O6
- Molecular Weight
- 368.4700
- Inchikey
- XIFSGBXERHTHHK-JJHXSXLOSA-N
- Inchi
- InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25)/t12-,13+,14?,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@]([C@@H]1CC([C@](O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0890
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excoecarin S
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excoecarin s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excoecarin s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
excoecarin s
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026295
Npass
NPC278227
Tcmid
7686
Pub Chem
101762570
Tcmbank
TCMBANKIN043439
Etcm Ingredient
Excoecarin S
Itcmdb Generated
ITX-INGREDIENT-C44A0C2912CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25)/t12-,13+,14?,18+,19+,20+/m1/s1
Mol Wt
368.4700000000001
Smiles
CC12CCC(C(C1CC(C(O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O
Mol Log P
3.089000000000001
In Ch Ikey
XIFSGBXERHTHHK-JJHXSXLOSA-N
Mol2 Path
/TCM_database/2007_3d_all/07687.mol2
Reference
3461
Num Hdonors
3
Drug Likeness
0.644
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC([C@](O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O
Canonical Smiles
CC12CCC(C(C1CC(C(O2)(C)C=C)O)(C)CC(=O)O)C(C)(C)C(=O)O
Molecular Weight
368.220
Molecular Weight
368.5 g/mol
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Molecular Formula
C20H32O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.567
Quantitative Estimate Of Drug Likeness（Qed）
0.644