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
- 25260
- Core Entity Id
- 31270
- Source Entity Count
- 1
- Preferred Name
- Lygodinolide
- Name En
- Pubchem Id
- 102059585
- Smiles Canonical
- CC1=C(OC(=O)C2=C1OC3(C2)C(=C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C
- Molecular Formula
- C27H36O4
- Molecular Weight
- 424.5810
- Inchikey
- ABBZZTOIFXCLFD-YJHFSHLRSA-N
- Inchi
- InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1
- Isomeric Smiles
- CC1=C(OC(=O)C2=C1O[C@@]3(C2)C(=C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7082
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lygodinolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lygodinolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lygodinolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lygodinolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034016
Tcmid
13238
Pub Chem
102059585
Tcmbank
TCMBANKIN050404
Etcm Ingredient
Lygodinolide
Itcmdb Generated
ITX-INGREDIENT-E632EECA9C14
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1
Mol Wt
424.5810000000002
Smiles
CC1=C(OC(=O)C2=C1OC3(C2)C(=C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C
Mol Log P
5.708240000000006
In Ch Ikey
ABBZZTOIFXCLFD-YJHFSHLRSA-N
Mol2 Path
/TCM_database/2007_3d_all/13245.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.501
Num Hacceptors
4
Isomeric Smiles
CC1=C(OC(=O)C2=C1O[C@@]3(C2)C(=C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
Canonical Smiles
CC1=C(OC(=O)C2=C1OC3(C2)C(=C)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C
Molecular Weight
426.280
Molecular Weight
424.6 g/mol
Molecular Formula
C27H38O4
Molecular Formula
C27H36O4
Molecular Formula
C27H36O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.557