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
- 28766
- Core Entity Id
- 35161
- Source Entity Count
- 1
- Preferred Name
- Otophylloside a
- Name En
- Pubchem Id
- 101953010
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
- Molecular Formula
- C49H72O17
- Molecular Weight
- 933.0980
- Inchikey
- RSTNGBYEJQYFEJ-BVRKUPONSA-N
- Inchi
- InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0064
- Num H Donors
- 5
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Otophylloside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Otophylloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Otophylloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
青羊参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Auricledleaf Mosquitotrap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
106644-33-1
Role
alias
Source
HERB_v2
Preferred
No
Name
106644-33-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34575
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34575
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030573691
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030573691
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4228036
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4228036
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77275
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77275
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0581
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0581
Role
alias
Source
HERB_v2
Preferred
No
Name
QingyangshengeninA
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-Acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-Acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
qingyangshengenin a
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青羊参QING YANG SHENAuricledleaf Mosquitotrap106644-33-1AC-34575AKOS030573691CHEMBL4228036DA-77275HY-N0581QingyangshengeninA[(3S,8S,9R,10R,12R,13S,14R,17S)-17-Acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoateqingyangshengenin a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038405
Tcmid
16259
Pub Chem
101953010131676196
Tcmbank
TCMBANKIN039077
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1
Mol Wt
933.0980000000002
Mol Log P
4.006400000000007
In Ch Ikey
RSTNGBYEJQYFEJ-BVRKUPONSA-N
Tcm Name
青羊参
Tcm Name2
QING YANG SHEN
Mol2 Path
/TCM_database/2007_3d_all/16270.mol2
Reference
2902
Num Hdonors
5
Tcm Name En
Auricledleaf Mosquitotrap
Drug Likeness
0.147
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O
Herb Alias Names
qingyangshengenin a106644-33-1[(3S,8S,9R,10R,12R,13S,14R,17S)-17-Acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoateQingyangshengeninACHEMBL4228036HY-N0581AKOS030573691AC-34575DA-77275
Molecular Weight
933.1 g/mol
Molecular Formula
C49H72O17
Num Rotatable Bonds
12