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
- 11772
- Core Entity Id
- 16254
- Source Entity Count
- 1
- Preferred Name
- Atalantolide
- Name En
- Pubchem Id
- 101281328
- Smiles Canonical
- CC(=C1C(=O)C(C2(C(C1(C)C=CC(=O)OC)CCC3(C24C(O4)C(=O)OC3C5=COC=C5)C)C)O)C
- Molecular Formula
- C27H32O8
- Molecular Weight
- 484.5450
- Inchikey
- RIVWJURWTHLRFT-AOERXXKASA-N
- Inchi
- InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1
- Isomeric Smiles
- CC(=C1C(=O)[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C(=O)OC)CC[C@@]3([C@]24[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4532
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atalantolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atalantolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atalantolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atalantolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017267
Npass
NPC17212
Tcmid
1957
Pub Chem
101281328
Tcmbank
TCMBANKIN046222
Etcm Ingredient
Atalantolide
Itcmdb Generated
ITX-INGREDIENT-8B15F470BC53
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1
Mol Wt
484.5450000000002
Smiles
CC(=C1C(=O)C(C2(C(C1(C)C=CC(=O)OC)CCC3(C24C(O4)C(=O)OC3C5=COC=C5)C)C)O)C
Mol Log P
3.453200000000002
In Ch Ikey
RIVWJURWTHLRFT-AOERXXKASA-N
Mol2 Path
/TCM_database/2007_3d_all/01957.mol2
Reference
3075
Num Hdonors
1
Drug Likeness
0.394
Num Hacceptors
8
Isomeric Smiles
CC(=C1C(=O)[C@@H]([C@@]2([C@@H]([C@@]1(C)/C=C/C(=O)OC)CC[C@@]3([C@]24[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)C)O)C
Canonical Smiles
CC(=C1C(=O)C(C2(C(C1(C)C=CC(=O)OC)CCC3(C24C(O4)C(=O)OC3C5=COC=C5)C)C)O)C
Molecular Weight
484.210
Molecular Weight
484.5 g/mol
Molecular Formula
C27H32O8
Molecular Formula
C27H32O8
Molecular Formula
C27H32O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.276