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
- 21190
- Core Entity Id
- 26739
- Source Entity Count
- 1
- Preferred Name
- Hemeroside b
- Name En
- Pubchem Id
- 101101525
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C50H82O23
- Molecular Weight
- 1051.1830
- Inchikey
- UHDCCGNMEBZKTO-ITZZONQSSA-N
- Inchi
- InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-11-22(12-31(55)49(21,4)24(23)8-9-48(25,32)3)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-44-38(61)33(56)26(54)18-64-44)42(35(58)29(15-52)68-47)71-46-39(62)36(59)34(57)28(14-51)67-46/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -3.2995
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hemeroside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hemeroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hemeroside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hemeroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
重瓣萱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHONG BAN XUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Doublepetalous Daylily*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
重瓣萱草CHONG BAN XUAN CAODoublepetalous Daylily*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028997HBIN028834
Npass
NPC89635
Tcmid
395729341
Pub Chem
101101525
Tcmbank
TCMBANKIN050420TCMBANKIN060506
Etcm Ingredient
Hemeroside B
Itcmdb Generated
ITX-INGREDIENT-72040DF08742
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-11-22(12-31(55)49(21,4)24(23)8-9-48(25,32)3)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-44-38(61)33(56)26(54)18-64-44)42(35(58)29(15-52)68-47)71-46-39(62)36(59)34(57)28(14-51)67-46/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1
Mol Wt
1051.183000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-3.299499999999985
In Ch Ikey
UHDCCGNMEBZKTO-ITZZONQSSA-N
Tcm Name
重瓣萱草
Tcm Name2
CHONG BAN XUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/09342.mol2
Reference
3514
Num Hdonors
13
Tcm Name En
Doublepetalous Daylily*
Drug Likeness
0.09
Num Hacceptors
23
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1
Molecular Weight
1050.520
Molecular Weight
1051.2 g/mol
Molecular Formula
C50H82O23
Molecular Formula
C50H82O23
Molecular Formula
C50H82O23
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.090