ITCMDBv1
IngredientID 11341

Aridanin

C38H61NO8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11341
Core Entity Id
15773
Source Entity Count
1
Preferred Name
Aridanin
Name En
Pubchem Id
73146
Smiles Canonical
CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
Molecular Formula
C38H61NO8
Molecular Weight
659.9050
Inchikey
VRFWJSCLROXBBW-FUHHSGJXSA-N
Inchi
InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
Cas Id
Ob Score
Mol Logp
5.2016
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.2000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aridanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aridanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aridanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
81053-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
81053-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L2JCT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2JCT
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2822
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2822
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505516
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505516
Role
alias
Source
itcmdb_public
Preferred
No
Name
KST-1A8590
Role
alias
Source
itcmdb_public
Preferred
No
Name
KST-1A8590
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)oxy)-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)oxy)-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid81053-26-1AC1L2JCTCHEBI:2822CHEMBL505516KST-1A8590Olean-12-en-28-oic acid, 3-((2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)oxy)-, (3beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016731
Npass
NPC191410
Tcmid
36090
Pub Chem
73146
Tcmbank
TCMBANKIN019688

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1
Mol Wt
659.9050000000005
Smiles
CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
Mol Log P
5.201600000000007
In Ch Ikey
VRFWJSCLROXBBW-FUHHSGJXSA-N
Num Hdonors
5
Drug Likeness
0.2
Num Hacceptors
7
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
Canonical Smiles
CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
Herb Alias Names
81053-26-1CHEBI:2822CHEMBL505516(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidOlean-12-en-28-oic acid, 3-((2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)oxy)-, (3beta)-AC1L2JCTKST-1A8590(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight
659.9 g/mol
Molecular Formula
C38H61NO8
Molecular Formula
C38H61NO8
Num Rotatable Bonds
5