Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23408
- Core Entity Id
- 29202
- Source Entity Count
- 1
- Preferred Name
- Kadsudilactone
- Name En
- Pubchem Id
- 145709467
- Smiles Canonical
- CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)OC6(C)C)C)C
- Molecular Formula
- C30H44O4
- Molecular Weight
- 468.6780
- Inchikey
- ICCRBQBVSMVIHE-ZHOVTUGESA-N
- Inchi
- InChI=1S/C30H44O4/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)34-24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,27+,28-,29+,30-/m0/s1
- Isomeric Smiles
- CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CCC(=O)OC6(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.6190
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsudilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsudilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kadsudilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsudilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHANG GENG NAN WU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
137348-14-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
137348-14-2
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHANG GENG NAN WU ZI137348-14-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031699
Tcmid
11988
Pub Chem
145709467
Tcmbank
TCMBANKIN040532
Etcm Ingredient
Kadsudilactone
Itcmdb Generated
ITX-INGREDIENT-E3999E8A9065
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O4/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)34-24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,27+,28-,29+,30-/m0/s1
Mol Wt
468.6780000000003
Mol Log P
6.619000000000008
In Ch Ikey
ICCRBQBVSMVIHE-ZHOVTUGESA-N
Tcm Name2
CHANG GENG NAN WU ZI
Mol2 Path
/TCM_database/2007_3d_all/11991.mol2
Reference
1539
Num Hdonors
0
Drug Likeness
0.427
Num Hacceptors
4
Isomeric Smiles
CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CCC(=O)OC6(C)C)C)C
Canonical Smiles
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)OC6(C)C)C)C
Herb Alias Names
137348-14-2
Molecular Weight
440.290
Molecular Weight
468.7 g/mol
Molecular Formula
C28H40O4
Molecular Formula
C30H44O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.882
Quantitative Estimate Of Drug Likeness（Qed）
0.506