Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23149
- Core Entity Id
- 28919
- Source Entity Count
- 1
- Preferred Name
- Jamesoniellide l
- Name En
- Pubchem Id
- 101244631
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C2=CC(=O)OC2O)CC3C4(C(CCC=C4C(=O)O3)O)C
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- KWVJTSINNBSFRR-MEOJBEGTSA-N
- Inchi
- InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-15,18,21,24H,3,5-7H2,1-2H3/t13-,14+,15-,18?,20+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@@H](C1)C2=CC(=O)OC2O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8229
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jamesoniellide L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jamesoniellide l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jamesoniellide l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jamesoniellide l
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031419
Npass
NPC94891
Tcmid
11812
Pub Chem
101244631
Tcmbank
TCMBANKIN045905
Etcm Ingredient
Jamesoniellide L
Itcmdb Generated
ITX-INGREDIENT-4A6B7BBAFF65
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-15,18,21,24H,3,5-7H2,1-2H3/t13-,14+,15-,18?,20+/m0/s1
Mol Wt
390.3880000000002
Smiles
CC1=C(C(=O)OC(C1)C2=CC(=O)OC2O)CC3C4(C(CCC=C4C(=O)O3)O)C
Mol Log P
0.8228999999999997
In Ch Ikey
KWVJTSINNBSFRR-MEOJBEGTSA-N
Mol2 Path
/TCM_database/2007_3d_all/11815.mol2
Reference
3375
Num Hdonors
2
Drug Likeness
0.537
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)O[C@@H](C1)C2=CC(=O)OC2O)C[C@H]3[C@]4([C@@H](CCC=C4C(=O)O3)O)C
Canonical Smiles
CC1=C(C(=O)OC(C1)C2=CC(=O)OC2O)CC3C4(C(CCC=C4C(=O)O3)O)C
Molecular Weight
390.130
Molecular Weight
390.4 g/mol
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.728