ITCMDBv1
IngredientID 951

Carnosic acid

C20H28O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 2Ingredient: 1Target: 13Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
951
Core Entity Id
4251
Source Entity Count
1
Preferred Name
Carnosic acid
Name En
Carnosic acid
Pubchem Id
44422321
Smiles Canonical
CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C
Molecular Formula
C20H28O4
Molecular Weight
332.4400
Inchikey
FIWGZIBLJWZUEA-NFOHWCJDSA-N
Inchi
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
Isomeric Smiles
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C
Cas Id
Ob Score
Mol Logp
4.3161
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.2970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
24-Trien-21-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24-Trien-21-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-trien-21-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-trien-21-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-trien-21-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carnosic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carnosic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carnosic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carnosic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-Acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-Acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,12-dihydroxyabieta-8,11,13-trien-20-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11,12-dihydroxyabieta-8,11,13-trien-20-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
139236-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
139236-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
174391-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
174391-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-trien-21-oic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3650-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3650-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl Trametenolic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl Trametenolic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175828
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175828
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65585
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65585
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225110
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carnosic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carnosic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
LI791SXT24
Role
alias
Source
itcmdb_public
Preferred
No
Name
LI791SXT24
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02259459
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD02259459
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC694080
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC694080
Role
alias
Source
HERB_v2
Preferred
No
Name
Salvin
Role
alias
Source
HERB_v2
Preferred
No
Name
Salvin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tsugaric acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsugaric acid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-LI791SXT24
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LI791SXT24
Role
alias
Source
itcmdb_public
Preferred
No
Name
carnosic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

24-Trien-21-Oic Acid(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-Acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid11,12-dihydroxyabieta-8,11,13-trien-20-oic acid139236-75-2174391-64-13650-09-7Acetyl Trametenolic AcidCHEBI:175828CHEBI:65585CHEMBL225110LI791SXT24MFCD02259459NSC694080SalvinTsugaric acid AUNII-LI791SXT24

Cross References

Trusted external identifiers retained for this final record.

Hit
C1217
Herb
HBIN004550HBIN004551HBIN019753
Npass
NPC175628NPC293454
Tcmid
3584535865
Sym Map
SMIT20776SMIT20777
Tcm Id
1016810169
Pub Chem
44422321502474665126
Tcmbank
TCMBANKIN006468TCMBANKIN058885TCMBANKIN059164
Etcm Ingredient
Carnosic acid
Itcmdb Generated
ITX-INGREDIENT-4783C7E2F037ITX-INGREDIENT-6B67E06F64C6ITX-INGREDIENT-C5A5B83E2295

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26+,27+,30-,31-,32+/m1/s1
Mol Wt
332.4399999999999498.7480000000003
Smiles
CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)CCC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O
Mol Log P
4.3161000000000058.114600000000008
Version
v2
In Ch Ikey
FIWGZIBLJWZUEA-NFOHWCJDSA-NQRYRORQUOLYVBU-VBKZILBWSA-N
Suppress
0
Num Hdonors
13
Drug Likeness
0.2970.705
Num Hacceptors
3
Isomeric Smiles
CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)CCC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)CCC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O
Herb Alias Names
Carnosic acid3650-09-7SalvinLI791SXT24139236-75-2CHEBI:65585MFCD02259459UNII-LI791SXT2411,12-dihydroxyabieta-8,11,13-trien-20-oic acidNSC694080
Molecular Weight
332.200
Molecular Weight
332.4 g/mol498.7 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4C32H50O4
Molecular Formula
C20H28O4C32H50O4
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.521
Quantitative Estimate Of Drug Likeness（Qed）
0.705