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
- 15731
- Core Entity Id
- 20653
- Source Entity Count
- 1
- Preferred Name
- Cycloalpioside c
- Name En
- Pubchem Id
- 21626651
- Smiles Canonical
- CC1(C(CCC23C1CC(C4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)O)C
- Molecular Formula
- C35H58O9
- Molecular Weight
- 622.8400
- Inchikey
- PXPSWCSHCOYFJX-LEKXGGQYSA-N
- Inchi
- InChI=1S/C35H58O9/c1-29(2)21-14-18(36)27-32(6)15-19(37)26(33(7)10-8-23(44-33)30(3,4)41)31(32,5)12-13-35(27)17-34(21,35)11-9-22(29)43-28-25(40)24(39)20(38)16-42-28/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C[C@@H]([C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8999
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloalpioside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycloalpioside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cycloalpioside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cycloalpioside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
铁破锣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE PO LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marshmarigold-leaved Beesia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁破锣TIE PO LUOMarshmarigold-leaved Beesia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022126
Npass
NPC281056
Tcmid
4464
Tcm Id
5267
Pub Chem
21626651
Tcmbank
TCMBANKIN044020
Etcm Ingredient
Cycloalpioside C
Itcmdb Generated
ITX-INGREDIENT-229F2D2027EC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H58O9/c1-29(2)21-14-18(36)27-32(6)15-19(37)26(33(7)10-8-23(44-33)30(3,4)41)31(32,5)12-13-35(27)17-34(21,35)11-9-22(29)43-28-25(40)24(39)20(38)16-42-28/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1
Mol Wt
622.8400000000005
Mol Log P
2.899900000000003
In Ch Ikey
PXPSWCSHCOYFJX-LEKXGGQYSA-N
Tcm Name
铁破锣
Tcm Name2
TIE PO LUO
Mol2 Path
/TCM_database/2007_3d_all/04465.mol2
Reference
3099
Num Hdonors
6
Tcm Name En
Marshmarigold-leaved Beesia
Drug Likeness
0.26
Num Hacceptors
9
Isomeric Smiles
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C[C@@H]([C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
Canonical Smiles
CC1(C(CCC23C1CC(C4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)O)C
Molecular Weight
622.410
Molecular Weight
622.838
Molecular Formula
C35H58O9
Molecular Formula
C35H58O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.975
Quantitative Estimate Of Drug Likeness（Qed）
0.260