ITCMDBv1
IngredientID 29569

Pfaffoside a

C40H60O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29569
Core Entity Id
36050
Source Entity Count
1
Preferred Name
Pfaffoside a
Name En
Pubchem Id
138394129
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C)CC=C6C3(CC7C8(CCC7(C6C8)C(=O)O)C)C)C)C
Molecular Formula
C40H60O13
Molecular Weight
748.9070
Inchikey
BXKCSGRUPJSGIF-NLBSSAROSA-N
Inchi
InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O
Cas Id
Ob Score
Mol Logp
2.8332
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.1540
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Pfaffoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pfaffoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pfaffoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plaffia paniculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
90745-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
90745-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C08966
Role
alias
Source
HERB_v2
Preferred
No
Name
C08966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8037
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8037
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107648
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107648
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Plaffia paniculata(2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid90745-17-8C08966CHEBI:8037Q27107648

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039388
Tcmid
17024
Pub Chem
138394129441937
Tcmbank
TCMBANKIN040325

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1
Mol Wt
748.9070000000003
Mol Log P
2.833200000000001
In Ch Ikey
BXKCSGRUPJSGIF-NLBSSAROSA-N
Tcm Name2
Plaffia paniculata
Mol2 Path
/TCM_database/2007_3d_all/17038.mol2
Reference
658
Num Hdonors
7
Drug Likeness
0.154
Num Hacceptors
11
Isomeric Smiles
C[C@]12CC[C@@]3([C@H]1C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]3C2)C)C(=O)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C)CC=C6C3(CC7C8(CCC7(C6C8)C(=O)O)C)C)C)C
Herb Alias Names
(2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acidC0896690745-17-8CHEBI:8037Q27107648
Molecular Weight
748.9 g/mol
Molecular Formula
C40H60O13
Num Rotatable Bonds
6