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: 10Ingredient: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29280
- Core Entity Id
- 35731
- Source Entity Count
- 1
- Preferred Name
- Pedunculoside
- Name En
- Pubchem Id
- 14286954
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C36H58O10
- Molecular Weight
- 650.8500
- Inchikey
- LARPFJIXBULVPK-FBAXZNBGSA-N
- Inchi
- InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- 42719-32-4
- Ob Score
- 3.2962
- Mol Logp
- 2.4353
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pedunculoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pedunculoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pedunculoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pedunculoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-1,10-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
42719-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
42719-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
42719-32-4
Role
alias
Source
TCMBank
Preferred
No
Name
BG01194158
Role
alias
Source
TCMBank
Preferred
No
Name
C36H58O10
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL508539
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508539
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL508539
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30962647
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30962647
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01632712
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01632712
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01632712
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-720-897
Role
alias
Source
TCMBank
Preferred
No
Name
N2574
Role
alias
Source
TCMBank
Preferred
No
Name
Pedunculoside
Role
alias
Source
TCMBank
Preferred
No
Name
Pedunculosyl-3,23-O-acetalcyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pedunculosyl-3,23-O-acetalcyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Y0154
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC49899431
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-1,10-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate42719-32-4BG01194158C36H58O10CHEMBL508539DTXSID30962647MFCD01632712MolPort-027-720-897N2574Pedunculosyl-3,23-O-acetalcyclohexanoneUrs-12-en-28-oic acid, 3,19,23-trihydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-Y0154ZINC49899431[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
42719-32-4
Herb
HBIN039048
Npass
NPC37739
Tcmid
16754
Tcmsp
MOL006536MOL007251
Sym Map
SMIT00262SMIT08140
Tcm Id
1991
Pub Chem
14286954
Tcmbank
TCMBANKIN038086
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1
Mol Wt
650.8500000000005
Cas Id
42719-32-4
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
2.435300000000002
Version
v1,v2
In Ch Ikey
LARPFJIXBULVPK-FBAXZNBGSA-N
Ob Score
3.2962263.2962261473.296226147;17.7521108
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/16766.mol2
Reference
527, 1521, 2518
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
650.94
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
42719-32-4[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateUrs-12-en-28-oic acid, 3,19,23-trihydroxy-, beta-D-glucopyranosyl ester, (3beta,4alpha)-(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylate((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateMFCD01632712Pedunculosyl-3,23-O-acetalcyclohexanoneCHEMBL508539DTXSID30962647
Molecular Weight
650.84
Molecule Formula
C36H58O10
Molecular Formula
C36H58O10
Molecular Formula
C36H58O10
Num Rotatable Bonds
4