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
- 12116
- Core Entity Id
- 16637
- Source Entity Count
- 1
- Preferred Name
- Beesioside p
- Name En
- Pubchem Id
- 24883809
- Smiles Canonical
- CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C(C)(CCC(C(C)(C)O)O)O)O
- Molecular Formula
- C37H62O11
- Molecular Weight
- 682.8920
- Inchikey
- CMJQLRUSNGIUAK-YPMKUGFFSA-N
- Inchi
- InChI=1S/C37H62O11/c1-19(38)47-29-27(43)28(34(7,45)13-11-23(40)32(4,5)44)33(6)15-16-37-18-36(37)14-12-24(48-30-26(42)25(41)20(39)17-46-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-45H,9-18H2,1-8H3/t20-,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([C@@]2([C@@]1(C3CCC4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C(C)(CC[C@H](C(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4251
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside P
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beesioside P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside p
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
HBIN017692
Npass
NPC175405
Tcmid
2209
Pub Chem
24883809
Tcmbank
TCMBANKIN046262
Etcm Ingredient
Beesioside P
Itcmdb Generated
ITX-INGREDIENT-665921113458
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H62O11/c1-19(38)47-29-27(43)28(34(7,45)13-11-23(40)32(4,5)44)33(6)15-16-37-18-36(37)14-12-24(48-30-26(42)25(41)20(39)17-46-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-45H,9-18H2,1-8H3/t20-,21?,22?,23-,24+,25+,26-,27-,28?,29+,30+,33-,34?,35-,36-,37+/m1/s1
Mol Wt
682.8920000000002
Mol Log P
2.425100000000002
In Ch Ikey
CMJQLRUSNGIUAK-YPMKUGFFSA-N
Tcm Name
铁破锣
Tcm Name2
TIE PO LUO
Mol2 Path
/TCM_database/2007_3d_all/02209.mol2
Reference
2242
Num Hdonors
7
Tcm Name En
Marshmarigold-leaved Beesia
Drug Likeness
0.147
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@H]1[C@@H](C([C@@]2([C@@]1(C3CCC4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C(C)(CC[C@H](C(C)(C)O)O)O)O
Canonical Smiles
CC(=O)OC1C(C(C2(C1(C3CCC4C(C(CCC45C3(C5)CC2)OC6C(C(C(CO6)O)O)O)(C)C)C)C)C(C)(CCC(C(C)(C)O)O)O)O
Molecular Weight
682.430
Molecular Formula
C37H62O11
Molecular Formula
C37H62O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.147