Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27392
- Core Entity Id
- 33632
- Source Entity Count
- 1
- Preferred Name
- Neokadsuranic acid a
- Name En
- Pubchem Id
- 171714283
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC4C(C(=O)CCC4(C3=CC2C1=C)C)(C)C)C
- Molecular Formula
- C30H44O3
- Molecular Weight
- 452.6790
- Inchikey
- BQCSILLZKUEZCI-HGIOFNIASA-N
- Inchi
- InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@H]2C1=C)(CCC(=O)C4(C)C)C)C
- Cas Id
- Ob Score
- 43.3520
- Mol Logp
- 7.3839
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neokadsuranic Acid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neokadsuranic acid A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neokadsuranic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neokadsuranic acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neokadsuranic acid a
Role
preferred
Source
HERB_v2
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
CS-1052298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1052298
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12846
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12846
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 KadsuraCS-1052298HY-N12846
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036667
Npass
NPC186975
Tcmid
1541115561254223420434205
Tcmsp
MOL009217
Sym Map
SMIT01238
Pub Chem
171714283
Tcmbank
TCMBANKIN042588
Etcm Ingredient
Neokadsuranic acid A
Itcmdb Generated
ITX-INGREDIENT-B26A7635219DITX-INGREDIENT-E4A3CD139424
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
Mol Wt
452.6790000000003
Mol Log P
7.383900000000009
Version
v1,v2
In Ch Ikey
BQCSILLZKUEZCI-HGIOFNIASA-N
Ob Score
43.35243.35208605
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/15419.mol2
Reference
1034,2436, 2523, 2628
Num Hdonors
1
Tcm Name En
Longpeduncle Kadsura
Drug Likeness
0.349
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@H]2C1=C)(CCC(=O)C4(C)C)C)C
Molecule Weight
452.74
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC4C(C(=O)CCC4(C3=CC2C1=C)C)(C)C)C
Herb Alias Names
HY-N12846CS-1052298
Molecular Weight
452.330
Molecule Formula
C30H44O3
Molecular Formula
C30H44O3
Molecular Formula
C30H44O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.447