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
- 12109
- Core Entity Id
- 16627
- Source Entity Count
- 1
- Preferred Name
- Beesioside iii
- Name En
- Pubchem Id
- 21637572
- Smiles Canonical
- CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2O)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C7(CCC(O7)C(C)(C)O)C)O
- Molecular Formula
- C37H60O11
- Molecular Weight
- 680.8760
- Inchikey
- FRLGNHGNKSPOGU-LYRNJPNDSA-N
- Inchi
- InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]2O)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C7(CCC(O7)C(C)(C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4415
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beesioside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside iii
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
HBIN017685
Npass
NPC31102
Tcmid
2202
Pub Chem
21637572
Tcmbank
TCMBANKIN037313
Etcm Ingredient
Beesioside III
Itcmdb Generated
ITX-INGREDIENT-FD6869EB4082
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1
Mol Wt
680.8760000000001
Mol Log P
2.441500000000001
In Ch Ikey
FRLGNHGNKSPOGU-LYRNJPNDSA-N
Tcm Name
铁破锣
Tcm Name2
TIE PO LUO
Mol2 Path
/TCM_database/2007_3d_all/02202.mol2
Reference
660
Num Hdonors
6
Tcm Name En
Marshmarigold-leaved Beesia
Drug Likeness
0.186
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]2O)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C7(CCC(O7)C(C)(C)O)C)O
Canonical Smiles
CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2O)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C7(CCC(O7)C(C)(C)O)C)O
Molecular Weight
680.410
Molecular Weight
680.9 g/mol
Molecular Formula
C37H60O11
Molecular Formula
C37H60O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.596
Quantitative Estimate Of Drug Likeness（Qed）
0.186