Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29468
- Core Entity Id
- 35939
- Source Entity Count
- 1
- Preferred Name
- Periplocoside m
- Name En
- Pubchem Id
- 131845091
- Smiles Canonical
- CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC
- Molecular Formula
- C34H52O9
- Molecular Weight
- 604.7810
- Inchikey
- CGUNKFNCRCGQRL-OIFJRFLVSA-N
- Inchi
- InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20+,22+,23-,24+,25+,26-,28+,29-,31+,32+,33+,34+/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)OC
- Cas Id
- 116782-73-1
- Ob Score
- 6.6780
- Mol Logp
- 4.1715
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Periplocoside M
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Periplocoside M
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Periplocoside M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Periplocoside m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Periplocoside m
Role
preferred
Source
HERB_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
(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
116782-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
116782-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-3(6H)-one, 2-[[(3beta,20S)-20-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-3(6H)-one, 2-[[(3beta,20S)-20-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760622
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760622
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032539
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032539
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69786
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69786
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4251
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4251
Role
alias
Source
HERB_v2
Preferred
No
Name
periplocoside m
Role
alias
Source
TCMBank
Preferred
No
Name
Periploside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Periploside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
香加皮XIANG JIA PIChinese Silkvine Root-bark(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one116782-73-12H-Pyran-3(6H)-one, 2-[[(3beta,20S)-20-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-2H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-AKOS040760622CS-0032539DA-69786HY-N4251Periploside B
Cross References
Trusted external identifiers retained for this final record.
Cas
116782-73-1
Herb
HBIN039276HBIN039288
Tcmid
1694216949
Tcmsp
MOL005665
Sym Map
SMIT07389SMIT26067
Pub Chem
131845091134715182102147361
Tcmbank
TCMBANKIN037845TCMBANKIN030222TCMBANKIN060328
Etcm Ingredient
Periplocoside MPeriploside B
Itcmdb Generated
ITX-INGREDIENT-A824FE8A2851ITX-INGREDIENT-12E6FFE98B25ITX-INGREDIENT-D9FDA8675F2EITX-INGREDIENT-E0FB1473CD00
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20+,22+,23-,24+,25+,26-,28+,29-,31+,32+,33+,34+/m1/s1
Mol Wt
604.7810000000004
Cas Id
116782-73-1
Smiles
CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC
Mol Log P
4.171500000000004
Version
v1,v2
In Ch Ikey
CGUNKFNCRCGQRL-OIFJRFLVSA-N
Ob Score
6.6786.6782857866.678286
Suppress
0
Tcm Name
香加皮
Tcm Name2
XIANG JIA PI
Mol2 Path
/TCM_database/2007_3d_all/16955.mol2
Reference
3175
Num Hdonors
3
Tcm Name En
Chinese Silkvine Root-bark
Drug Likeness
0.383
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)OC
Molecule Weight
604.86
Canonical Smiles
CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)OC
Herb Alias Names
116782-73-1(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one2H-Pyran-3(6H)-one, 2-[[(3beta,20S)-20-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-HY-N4251AKOS040760622DA-69786CS-00325392H-Pyran-3(6H)-one,2-[[(3b,20S)-20-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-
Molecular Weight
604.360
Molecular Weight
604.77
Molecular Formula
C34H52O9
Molecular Formula
C34H52O9
Molecular Formula
C34H52O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.383