ITCMDBv1
IngredientID 13514

Camaldulenic acid

C30H46O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13514
Core Entity Id
18190
Source Entity Count
1
Preferred Name
Camaldulenic acid
Name En
Pubchem Id
10528366
Smiles Canonical
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)O)C
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
YOLIZCATBHWOBV-JZQYXDLISA-N
Inchi
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)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
Camaldulenic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Camaldulenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Camaldulenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camaldulenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
camaldulenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aS,6bR,8aR,10R,11R,12aS,12bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aS,6bR,8aR,10R,11R,12aS,12bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
71850-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
71850-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948942
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948942
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8610
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8610
Role
alias
Source
itcmdb_public
Preferred
No
Name
ca-maldulenic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid(4aS,6aS,6bR,8aR,10R,11R,12aS,12bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid71850-15-2AKOS032948942FS-8610ca-maldulenic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019450
Tcmid
3604936068
Sym Map
SMIT22806
Pub Chem
10528366
Tcmbank
TCMBANKIN020433
Itcmdb Generated
ITX-INGREDIENT-82E7B625B403

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
Mol Wt
470.6940000000002
Smiles
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)O)C
Mol Log P
6.124500000000007
Version
v2
In Ch Ikey
YOLIZCATBHWOBV-JZQYXDLISA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.431
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1C=CC4=C5CC(CC[C@@]5(CC[C@@]24C)C(=O)O)(C)C)(C[C@H]([C@@H](C3(C)C)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)O)C
Herb Alias Names
71850-15-2(4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acidAKOS032948942FS-8610(4aS,6aS,6bR,8aR,10R,11R,12aS,12bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-4a-carboxylic acid
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1