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
- 12102
- Core Entity Id
- 16619
- Source Entity Count
- 1
- Preferred Name
- Beesioside b
- Name En
- Pubchem Id
- 102023079
- Smiles Canonical
- CC1(C2CCC3C4(CC(C(C4(C(CC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)O)CO)C7(CCC(O7)C(C)(C)O)C)O)C)C
- Molecular Formula
- C35H58O10
- Molecular Weight
- 638.8390
- Inchikey
- NDUOSBHDSRPZMK-MNKAXNDPSA-N
- Inchi
- InChI=1S/C35H58O10/c1-29(2)20-7-8-21-31(5)13-18(37)27(32(6)11-9-24(45-32)30(3,4)42)35(31,17-36)22(39)14-34(21)16-33(20,34)12-10-23(29)44-28-26(41)25(40)19(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3/t18-,19+,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([C@@H](C[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)O)CO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8723
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beesioside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017676
Tcmid
2193
Pub Chem
102023079
Tcmbank
TCMBANKIN038609
Etcm Ingredient
Beesioside B
Itcmdb Generated
ITX-INGREDIENT-4991CE6929C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H58O10/c1-29(2)20-7-8-21-31(5)13-18(37)27(32(6)11-9-24(45-32)30(3,4)42)35(31,17-36)22(39)14-34(21)16-33(20,34)12-10-23(29)44-28-26(41)25(40)19(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28-,31-,32+,33+,34-,35+/m0/s1
Mol Wt
638.8390000000006
Smiles
CC1(C2CCC3C4(CC(C(C4(C(CC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)O)CO)C7(CCC(O7)C(C)(C)O)C)O)C)C
Mol Log P
1.872300000000002
In Ch Ikey
NDUOSBHDSRPZMK-MNKAXNDPSA-N
Mol2 Path
/TCM_database/2007_3d_all/02193.mol2
Reference
3099
Num Hdonors
7
Drug Likeness
0.221
Num Hacceptors
10
Isomeric Smiles
C[C@@]1(CC[C@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[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)O)CO)C)O
Canonical Smiles
CC1(C2CCC3C4(CC(C(C4(C(CC35C2(C5)CCC1OC6C(C(C(CO6)O)O)O)O)CO)C7(CCC(O7)C(C)(C)O)C)O)C)C
Molecular Weight
638.400
Molecular Formula
C35H58O10
Molecular Formula
C35H58O10
Molecular Formula
C35H58O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.221