Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23409
- Core Entity Id
- 29203
- Source Entity Count
- 1
- Preferred Name
- Kadsulactone
- Name En
- Pubchem Id
- 138112325
- Smiles Canonical
- CC1C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)COC(=O)C(=CCC1O)C
- Molecular Formula
- C30H44O4
- Molecular Weight
- 468.6780
- Inchikey
- RVSOHEGZLYZIOE-PNDUEQSKSA-N
- Inchi
- InChI=1S/C30H44O4/c1-18-6-7-21(31)19(2)20-10-12-30(17-34-25(18)33)23-9-8-22-26(3,4)24(32)11-13-28(22)16-29(23,28)15-14-27(20,30)5/h6,19-23,31H,7-17H2,1-5H3/b18-6-/t19-,20+,21+,22?,23+,27+,28+,29?,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CC[C@@]3([C@@]2(CCC45[C@H]3CCC6[C@]4(C5)CCC(=O)C6(C)C)C)COC(=O)/C(=C\C[C@H]1O)/C
- Cas Id
- 137348-13-1
- Ob Score
- 42.8736
- Mol Logp
- 5.8649
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kadsulactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kadsulactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kadsulactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsulactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsulactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsulactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长梗南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GENG NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longpeduncle Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
137348-13-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
137348-13-1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长梗南五味子CHANG GENG NAN WU WEI ZILongpeduncle Kadsura137348-13-1
Cross References
Trusted external identifiers retained for this final record.
Cas
137348-13-1
Herb
HBIN031700
Tcmid
11989
Tcmsp
MOL009211
Sym Map
SMIT10375
Pub Chem
138112325145709248
Tcmbank
TCMBANKIN041920
Etcm Ingredient
Kadsulactone
Itcmdb Generated
ITX-INGREDIENT-22A977746E7F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O4/c1-18-6-7-21(31)19(2)20-10-12-30(17-34-25(18)33)23-9-8-22-26(3,4)24(32)11-13-28(22)16-29(23,28)15-14-27(20,30)5/h6,19-23,31H,7-17H2,1-5H3/b18-6-/t19-,20+,21+,22?,23+,27+,28+,29?,30+/m0/s1
Mol Wt
468.6780000000003
Cas Id
137348-13-1
Mol Log P
5.864900000000008
Version
v1,v2
In Ch Ikey
RVSOHEGZLYZIOE-PNDUEQSKSA-N
Ob Score
42.8736047642.87360542.874
Suppress
0
Tcm Name
长梗南五味子
Tcm Name2
CHANG GENG NAN WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/11992.mol2
Reference
1521, 2436, 2523
Num Hdonors
1
Tcm Name En
Longpeduncle Kadsura
Drug Likeness
0.452
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2CC[C@@]3([C@@]2(CCC45[C@H]3CCC6[C@]4(C5)CCC(=O)C6(C)C)C)COC(=O)/C(=C\C[C@H]1O)/C
Molecule Weight
452.74
Canonical Smiles
CC1C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)C6(C)C)C)COC(=O)C(=CCC1O)C
Herb Alias Names
137348-13-1
Molecular Weight
452.330
Molecular Weight
452.67
Molecular Formula
C30H44O3
Molecular Formula
C30H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.837
Quantitative Estimate Of Drug Likeness（Qed）
0.428