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
- 28767
- Core Entity Id
- 35162
- Source Entity Count
- 1
- Preferred Name
- Otophylloside b
- Name En
- Pubchem Id
- 10079485
- 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)C=C(C)C(C)C)C)C)C)OC)O
- Molecular Formula
- C49H78O16
- Molecular Weight
- 923.1470
- Inchikey
- YLHXSKZGPASTOD-ZMZOTGGVSA-N
- Inchi
- InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,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)/C=C(\C)/C(C)C)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5893
- Num H Donors
- 4
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Otophylloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Otophylloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Otophylloside b
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
106758-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
106758-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573692
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030573692
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:139305
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:139305
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4224992
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4224992
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8838
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8838
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0582
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0582
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qingyangshengenin B
Role
alias
Source
HERB_v2
Preferred
No
Name
QingyangshengeninB
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] (E)-3,4-dimethylpent-2-enoate
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] (E)-3,4-dimethylpent-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青羊参QING YANG SHENAuricledleaf Mosquitotrap106758-54-7AKOS030573692CHEBI:139305CHEMBL4224992FS-8838HY-N0582Qingyangshengenin BQingyangshengeninB[(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] (E)-3,4-dimethylpent-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038406
Tcmid
16260
Pub Chem
10079485
Tcmbank
TCMBANKIN048347
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1
Mol Wt
923.147
Mol Log P
4.589300000000007
In Ch Ikey
YLHXSKZGPASTOD-ZMZOTGGVSA-N
Tcm Name
青羊参
Tcm Name2
QING YANG SHEN
Mol2 Path
/TCM_database/2007_3d_all/16271.mol2
Reference
2902
Num Hdonors
4
Tcm Name En
Auricledleaf Mosquitotrap
Drug Likeness
0.113
Num Hacceptors
16
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)/C=C(\C)/C(C)C)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)C=C(C)C(C)C)C)C)C)OC)O
Herb Alias Names
Qingyangshengenin B106758-54-7[(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] (E)-3,4-dimethylpent-2-enoateQingyangshengeninBCHEMBL4224992CHEBI:139305HY-N0582AKOS030573692FS-8838
Molecular Weight
923.1 g/mol
Molecular Formula
C49H78O16
Num Rotatable Bonds
13