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
- 30966
- Core Entity Id
- 37602
- Source Entity Count
- 1
- Preferred Name
- Ptelatoside b
- Name En
- Pubchem Id
- 130179
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
- Molecular Formula
- C20H28O10
- Molecular Weight
- 428.4340
- Inchikey
- DIBOBJSTTKLQQV-QLDOSHOCSA-N
- Inchi
- InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/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]([C@H](O[C@H]2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6399
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ptelatoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ptelatoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ptelatoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ptelatoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
欧洲蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bracken
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
90852-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
90852-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001153
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001153
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762235
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762235
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70920120
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70920120
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9145
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9145
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1557
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1557
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001274
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001274
Role
alias
Source
HERB_v2
Preferred
No
Name
ptelatosideb
Role
alias
Source
HERB_v2
Preferred
No
Name
ptelatosideb
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧洲蕨OU ZHOU JUEBracken(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol90852-99-6ACon1_001153AKOS040762235DTXSID70920120FS-9145HY-N1557MEGxp0_001274ptelatosideb
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041149
Tcmid
18086
Pub Chem
13017913964509
Tcmbank
TCMBANKIN049695
Etcm Ingredient
Ptelatoside B
Itcmdb Generated
ITX-INGREDIENT-4DA2C55A1B50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
Mol Wt
428.4340000000001
Mol Log P
-1.639899999999999
In Ch Ikey
DIBOBJSTTKLQQV-QLDOSHOCSA-N
Tcm Name
欧洲蕨
Tcm Name2
OU ZHOU JUE
Mol2 Path
/TCM_database/2007_3d_all/18100.mol2
Reference
3556
Num Hdonors
6
Tcm Name En
Bracken
Drug Likeness
0.31
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=C)CO)O)O)O)O)O
Herb Alias Names
90852-99-6(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triolptelatosidebMEGxp0_001274ACon1_001153DTXSID70920120HY-N1557AKOS040762235FS-9145
Molecular Weight
428.170
Molecular Weight
428.4 g/mol
Molecular Formula
C20H28O10
Molecular Formula
C20H28O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.310