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
- 21628
- Core Entity Id
- 27226
- Source Entity Count
- 1
- Preferred Name
- Hookeroside a
- Name En
- Pubchem Id
- 21577284
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
- Molecular Formula
- C64H104O30
- Molecular Weight
- 1353.5060
- Inchikey
- JDUQDAUPICIAJC-OIMZSCKJSA-N
- Inchi
- InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.0811
- Num H Donors
- 17
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hookeroside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hookeroside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hookeroside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hookeroside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
华北蓝盆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA BEI LAN PEN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Huapei Scabious
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL505479
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505479
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华北蓝盆花HUA BEI LAN PEN HUAHuapei ScabiousCHEMBL505479
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029532
Npass
NPC230359
Tcmid
9631
Pub Chem
21577284
Tcmbank
TCMBANKIN045569
Etcm Ingredient
Hookeroside A
Itcmdb Generated
ITX-INGREDIENT-42FBDD4B2236
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3/t25-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1
Mol Wt
1353.506000000001
Mol Log P
-4.0811
In Ch Ikey
JDUQDAUPICIAJC-OIMZSCKJSA-N
Tcm Name
华北蓝盆花
Tcm Name2
HUA BEI LAN PEN HUA
Mol2 Path
/TCM_database/2007_3d_all/09632.mol2
Reference
3021
Num Hdonors
17
Tcm Name En
Huapei Scabious
Drug Likeness
0.042
Num Hacceptors
30
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL505479
Molecular Weight
1354.640
Molecular Weight
1353.5 g/mol
Molecular Formula
C63H102O31
Molecular Formula
C64H104O30
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.041