ITCMDBv1
IngredientID 16898

Dianoside a

C30H46O5

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Herb: 5Ingredient: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16898
Core Entity Id
21951
Source Entity Count
1
Preferred Name
Dianoside a
Name En
Pubchem Id
441919
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Molecular Formula
C30H46O5
Molecular Weight
486.6930
Inchikey
PAIBKVQNJKUVCE-HCXGXNEWSA-N
Inchi
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22+,26+,27+,28+,29-,30-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
91652-87-8
Ob Score
28.9780
Mol Logp
1.3810
Num H Donors
3
Num H Acceptors
14
Num Rotatable Bonds
2
Drug Likeness
0.1000
Polar Surface Area
253.0000
Molecular Volume
555.0000
Alogp
2.0000

Names

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

Name
Dianoside A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dianoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianoside A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianoside a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dianoside a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dianoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianoside A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-[3-(Hexopyranosyloxy)-23-hydroxy-23,28-dioxoolean-12-en-28-yl]hexopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-[3-(Hexopyranosyloxy)-23-hydroxy-23,28-dioxoolean-12-en-28-yl]hexopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
91652-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
91652-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962335
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962335
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08941
Role
alias
Source
HERB_v2
Preferred
No
Name
C08941
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4490
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4490
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2336296
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2336296
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60919609
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60919609
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9620
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9620
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106398
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106398
Role
alias
Source
itcmdb_public
Preferred
No
Name
dianoside a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dianoside A_Qt(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid1-O-[3-(Hexopyranosyloxy)-23-hydroxy-23,28-dioxoolean-12-en-28-yl]hexopyranose91652-87-8AKOS032962335C08941CHEBI:4490CHEMBL2336296DTXSID60919609FS-9620Q27106398

Cross References

Trusted external identifiers retained for this final record.

Cas
91652-87-8
Herb
HBIN023567HBIN023568
Npass
NPC261381
Tcmid
5357
Tcmsp
MOL003510MOL003511
Sym Map
SMIT05569SMIT05570SMIT15016
Tcm Id
4970
Pub Chem
44191971719485
Tcmbank
TCMBANKIN006389TCMBANKIN045092
Etcm Ingredient
Dianoside A
Itcmdb Generated
ITX-INGREDIENT-DE731F5DEAFE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22+,26+,27+,28+,29-,30-/m0/s1InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,38+,39+,40+,41-,42-/m0/s1
Mol Wt
486.6930000000003810.9750000000006
Cas Id
91652-87-8
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
37 Flag
37
C Count
42
Mol Log P
1.3810000000000036.298300000000006
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PAIBKVQNJKUVCE-HCXGXNEWSA-NYYXPXYDYZRXSJH-BEVNDZSHSA-N
Ob Score
28.97828.97810628.9781062237.16837.16806937.16806911
Suppress
01
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/瞿麦/Dianthus superbus/structure/dianoside A.mol2
Num Hdonors
39
Num H Donors
9
Drug Likeness
0.10.398
Num Hacceptors
143
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O
Molecule Weight
486.76811.08
Num H Acceptors
15
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Herb Alias Names
91652-87-8(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acidC08941CHEBI:4490DTXSID60919609Q271063981-O-[3-(Hexopyranosyloxy)-23-hydroxy-23,28-dioxoolean-12-en-28-yl]hexopyranose
Molecular Weight
810.440
Molecular Volume
555
Molecular Weight
810.96
Molecule Formula
C42H66O15
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Molecular Formula
C30H46O5C42H66O15
Num Rotatable Bonds
27
Link Ingredient Id
5569.0
Num Rotatable Bonds
8
Molecular Polar Surface Area
253
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.100