Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12106
- Core Entity Id
- 16624
- Source Entity Count
- 1
- Preferred Name
- Beesioside h
- Name En
- Pubchem Id
- 102024208
- Smiles Canonical
- CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO)C8(CCC(O8)C(C)(C)O)C)O)C)C
- Molecular Formula
- C42H70O15
- Molecular Weight
- 815.0070
- Inchikey
- CPPPESTUUSAHJH-KRNPZNLXSA-N
- Inchi
- InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3/t20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30-,31+,32+,33+,34+,35-,38-,39-,40+,41-,42-/m0/s1
- Isomeric Smiles
- C[C@]1(CCC(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]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)CO)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0866
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beesioside H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beesioside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beesioside h
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017682
Npass
NPC61985
Tcmid
2199
Pub Chem
102024208
Tcmbank
TCMBANKIN047545
Etcm Ingredient
Beesioside H
Itcmdb Generated
ITX-INGREDIENT-16CBC2359659
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3/t20-,21+,22+,23-,24-,25-,26?,27+,28-,29-,30-,31+,32+,33+,34+,35-,38-,39-,40+,41-,42-/m0/s1
Mol Wt
815.0070000000007
Smiles
CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO)C8(CCC(O8)C(C)(C)O)C)O)C)C
Mol Log P
0.08660000000000467
In Ch Ikey
CPPPESTUUSAHJH-KRNPZNLXSA-N
Mol2 Path
/TCM_database/2007_3d_all/02199.mol2
Reference
4605
Num Hdonors
10
Drug Likeness
0.139
Num Hacceptors
15
Isomeric Smiles
C[C@]1(CCC(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]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)CO)C)O
Canonical Smiles
CC1(C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)CO)C8(CCC(O8)C(C)(C)O)C)O)C)C
Molecular Weight
814.470
Molecular Weight
815 g/mol
Molecular Formula
C42H70O15
Molecular Formula
C42H70O15
Molecular Formula
C42H70O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.626
Quantitative Estimate Of Drug Likeness（Qed）
0.139