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
- 12101
- Core Entity Id
- 16618
- Source Entity Count
- 1
- Preferred Name
- Beesioside a
- Name En
- Pubchem Id
- 636999
- Smiles Canonical
- CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)CO)C7(CCC(O7)C(C)(C)O)C)O)C)C
- Molecular Formula
- C35H58O9
- Molecular Weight
- 622.8400
- Inchikey
- KCAKQJIYVPOAJA-TYUXRNLQSA-N
- Inchi
- InChI=1S/C35H58O9/c1-29(2)21-7-8-22-31(5)15-19(37)27(32(6)11-9-24(44-32)30(3,4)41)35(31,18-36)14-13-34(22)17-33(21,34)12-10-23(29)43-28-26(40)25(39)20(38)16-42-28/h19-28,36-41H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,31-,32-,33+,34-,35-/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)CO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9015
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beesioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside a
Role
preferred
Source
itcmdb_public
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
HBIN017675
Npass
NPC179487
Tcmid
2192
Pub Chem
636999
Tcmbank
TCMBANKIN038329
Etcm Ingredient
Beesioside A
Itcmdb Generated
ITX-INGREDIENT-807E757788B1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H58O9/c1-29(2)21-7-8-22-31(5)15-19(37)27(32(6)11-9-24(44-32)30(3,4)41)35(31,18-36)14-13-34(22)17-33(21,34)12-10-23(29)43-28-26(40)25(39)20(38)16-42-28/h19-28,36-41H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,31-,32-,33+,34-,35-/m0/s1
Mol Wt
622.8400000000006
Mol Log P
2.901500000000003
In Ch Ikey
KCAKQJIYVPOAJA-TYUXRNLQSA-N
Tcm Name
铁破锣
Tcm Name2
TIE PO LUO
Mol2 Path
/TCM_database/2007_3d_all/02192.mol2
Reference
3099
Num Hdonors
6
Tcm Name En
Marshmarigold-leaved Beesia
Drug Likeness
0.255
Num Hacceptors
9
Isomeric Smiles
C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)CO)C)O
Canonical Smiles
CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)CO)C7(CCC(O7)C(C)(C)O)C)O)C)C
Molecular Weight
622.410
Molecular Formula
C35H58O9
Molecular Formula
C35H58O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.255