Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29463
- Core Entity Id
- 35933
- Source Entity Count
- 1
- Preferred Name
- Periplocoside j
- Name En
- Pubchem Id
- 148050
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O
- Molecular Formula
- C61H100O23
- Molecular Weight
- 1201.4480
- Inchikey
- UCVQFAPCJAFZOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C61H100O23/c1-28-49(65)56(70-12)50(66)57(76-28)81-53-31(4)74-48(24-42(53)68-10)79-52-30(3)72-45(22-40(52)63)78-51-29(2)73-46(23-41(51)64)80-54-33(6)82-60(26-44(54)69-11)27-71-43-25-47(75-32(5)55(43)83-84-60)77-34(7)61(67)20-17-39-37-14-13-35-21-36(62)15-18-58(35,8)38(37)16-19-59(39,61)9/h13,28-34,36-57,62-67H,14-27H2,1-12H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O
- Cas Id
- 119902-15-7
- Ob Score
- 27.9608
- Mol Logp
- 3.9808
- Num H Donors
- 6
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Periplocoside J
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Periplocoside J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Periplocoside J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Periplocoside j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Periplocoside j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
periplocoside J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
香加皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG JIA PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Silkvine Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
119902-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
119902-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
periplocoside j
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香加皮XIANG JIA PIChinese Silkvine Root-bark119902-15-7
Cross References
Trusted external identifiers retained for this final record.
Cas
119902-15-7
Herb
HBIN039271
Npass
NPC155732
Tcmid
16939
Tcmsp
MOL005678
Sym Map
SMIT07402
Pub Chem
148050
Tcmbank
TCMBANKIN040499
Etcm Ingredient
periplocoside J
Itcmdb Generated
ITX-INGREDIENT-86336B609532
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C61H100O23/c1-28-49(65)56(70-12)50(66)57(76-28)81-53-31(4)74-48(24-42(53)68-10)79-52-30(3)72-45(22-40(52)63)78-51-29(2)73-46(23-41(51)64)80-54-33(6)82-60(26-44(54)69-11)27-71-43-25-47(75-32(5)55(43)83-84-60)77-34(7)61(67)20-17-39-37-14-13-35-21-36(62)15-18-58(35,8)38(37)16-19-59(39,61)9/h13,28-34,36-57,62-67H,14-27H2,1-12H3
Mol Wt
1201.447999999999
Cas Id
119902-15-7
Mol Log P
3.980800000000015
Version
v1,v2
In Ch Ikey
UCVQFAPCJAFZOC-UHFFFAOYSA-N
Ob Score
27.96082627.960826227.961
Suppress
0
Tcm Name
香加皮
Tcm Name2
XIANG JIA PI
Mol2 Path
/TCM_database/2007_3d_all/16952.mol2
Reference
3175
Num Hdonors
6
Tcm Name En
Chinese Silkvine Root-bark
Drug Likeness
0.106
Num Hacceptors
23
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O
Molecule Weight
1201.61
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O
Herb Alias Names
119902-15-7
Molecular Weight
1200.670
Molecular Weight
1201.43
Molecular Formula
C61H100O23
Molecular Formula
C61H100O23
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.106