ITCMDBv1
IngredientID 25318

Macedonicacid

C30H46O4

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25318
Core Entity Id
31334
Source Entity Count
1
Preferred Name
Macedonicacid
Name En
Pubchem Id
193076
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)C(=O)O)C)C
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
QWQDOXKORDLUFG-JKBYBQJKSA-N
Inchi
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1C[C@]([C@@H](C2)O)(C)C(=O)O)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp
6.1245
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Macedonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macedonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macedonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macedonicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
macedonicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
26553-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
26553-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,19-Dihydroxy-oleana-11,13(18)dien-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,19-Dihydroxy-oleana-11,13(18)dien-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
39022-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
39022-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763092
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763092
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40949404
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40949404
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macedonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macedonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
macedonic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Macedonic acid(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid26553-68-43,19-Dihydroxy-oleana-11,13(18)dien-28-oic acid39022-00-9AKOS040763092DTXSID40949404

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034085
Npass
NPC30678
Tcmid
1327931468
Sym Map
SMIT16386
Pub Chem
193076
Tcmbank
TCMBANKIN016871
Etcm Ingredient
Macedonic acid
Itcmdb Generated
ITX-INGREDIENT-AA8B2118D41D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1
Mol Wt
470.6940000000004
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)C(=O)O)C)C
Mol Log P
6.124500000000007
Version
v1,v2
In Ch Ikey
QWQDOXKORDLUFG-JKBYBQJKSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.431
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=C1C[C@]([C@@H](C2)O)(C)C(=O)O)C=C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(C(CC5(CCC43C)C)O)(C)C(=O)O)C)C
Herb Alias Names
Macedonic acid26553-68-439022-00-9(2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid3,19-Dihydroxy-oleana-11,13(18)dien-28-oic acidDTXSID40949404AKOS040763092
Molecular Weight
470.340
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.431