ITCMDBv1
IngredientID 2501

Rosmarinate

C18H16O8

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

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 14Links: 38
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2501
Core Entity Id
5967
Source Entity Count
1
Preferred Name
Rosmarinate
Name En
Pubchem Id
5281792
Smiles Canonical
O=C(/C=C\c1ccc(O)c(O)c1)Oc1ccc(C[C@@H](O)C(=O)O)cc1O
Molecular Formula
C18H16O8
Molecular Weight
360.3180
Inchikey
DOUMFZQKYFQNTF-QQNRWZHASA-N
Inchi
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
Cas Id
537-15-5
Ob Score
1.3800
Mol Logp
1.7613
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.2980
Polar Surface Area
144.5200
Molecular Volume
267.1900
Alogp
2.3370

Names

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

Name
(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Prop-1-Enyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-(3,4-Dihydroxyphenyl)-2-[(Z)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy-Propionic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rosemary Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Prop-1-Enyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-3-(3,4-Dihydroxyphenyl)-2-[(Z)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy-Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-3-(3,4-dihydroxyphenyl)-2-[(z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-3-(3,4-dihydroxyphenyl)-2-[(z)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labiatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Labiatic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labiatic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Labiatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rosemary Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosmarinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosmarinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rosmarinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosmarinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rosmarinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rosmarinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大星芹;丹参;药用丹参;薄荷;辣薄荷;西门肺草;香蜂花;迷迭香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
迷迭香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA XING QIN;DAN SHEN;YAO YONG DAN SHEN;Anethum sp;BO HE;LA BO HE;XI MEN FEI CAO;JIAN ZI SU YW;Levisticum sp;XIANG FENG HUA;Sanicula sp;MI DIE XIANG;LINSHI CAN;HUI HIU SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MI DIE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astrantia;Danshen;Medicinal Sage ;Wild Mint ;Peppermint ;Comfrey;Bee BaIm;Rosemary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Foeniculum vulgare
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mentha haplocalyx Briq
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rosemary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-yl]-oxomethoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-yl]carbonyloxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-rosmarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-rosmarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
20283-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20283-92-5
Role
alias
Source
TCMBank
Preferred
No
Name
20283-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20283-92-5 (FREE ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-Dihydroxy-phenyl)-acrylic acid 1-carboxy-2-(3,4-dihydroxy-phenyl)-ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
536954_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
537-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
537-15-5
Role
alias
Source
TCMBank
Preferred
No
Name
537-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
537-15-5 (ROSMARINATE)
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001068
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-026336
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, .alpha.-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E))-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (.alpha.R)-
Role
alias
Source
TCMBank
Preferred
No
Name
C01850
Role
alias
Source
TCMBank
Preferred
No
Name
C10489
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17226
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17226
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17226
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL66966
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL66966
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3
Role
alias
Source
TCMBank
Preferred
No
Name
Labiatenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Labiatenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Labiatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Labiatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000163
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697677
Role
alias
Source
TCMBank
Preferred
No
Name
NSC687846
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC687846
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosemaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosemaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosemarinic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosemarinic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosemary acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosemary acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosemary acid
Role
alias
Source
TCMBank
Preferred
No
Name
Rosmarimic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Rosmarinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmarinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmarinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Rosmarinic acid (racemate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmarinic acid (racemate)
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmarinicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmarinicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmarinsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmarinsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP1_000245
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000445579
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000597653
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000597653
Role
alias
Source
HERB_v2
Preferred
No
Name
benzenepropanoic acid, alpha-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
labiatenicacid
Role
alias
Source
TCMBank
Preferred
No
Name
rosmarinic
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Rosmarinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Rosmarinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
rosmarinic acid (RA)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rosmarinic,acid,(ra)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
RosA
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-Dihydroxybenzyl)-2-Hydroxy-2-Keto-Ethoxy]-3-Keto-Prop-1-Enyl]-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyl]Oxy-3-(3,4-Dihydroxyphenyl)Propionic Acid(2R)-3-(3,4-Dihydroxyphenyl)-2-[(Z)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy-Propionic AcidRosemary AcidRosmarinic AcidLabiatic acid大星芹;丹参;药用丹参;薄荷;辣薄荷;西门肺草;香蜂花;迷迭香小茴香薄荷迷迭香DA XING QIN;DAN SHEN;YAO YONG DAN SHEN;Anethum sp;BO HE;LA BO HE;XI MEN FEI CAO;JIAN ZI SU YW;Levisticum sp;XIANG FENG HUA;Sanicula sp;MI DIE XIANG;LINSHI CAN;HUI HIU SU YEMI DIE XIANGAstrantia;Danshen;Medicinal Sage ;Wild Mint ;Peppermint ;Comfrey;Bee BaIm;RosemaryFoeniculum vulgareMentha haplocalyx BriqRosemary(2R)-3-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy2,3-dihydro-1-benzofuran-3-carbonyl]oxypropanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(1R)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-yl]-oxomethoxy]propanoic acid(2R)-3-(3,4-dihydroxyphenyl)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-yl]carbonyloxy]propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid(2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid(R)-rosmarinic acid2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxy-allyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid20283-92-520283-92-5 (FREE ACID)3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester3-(3,4-Dihydroxy-phenyl)-acrylic acid 1-carboxy-2-(3,4-dihydroxy-phenyl)-ethyl ester3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid536954_ALDRICH537-15-5537-15-5 (ROSMARINATE)ACon1_001068AIDS-026336Benzenepropanoic acid, .alpha.-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (R-(E))-Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, (.alpha.R)-C01850C10489CHEBI:17226CHEMBL66966InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3Labiatenic acidMEGxp0_000163MLS000697677NSC687846Rosemaric acidRosemarinic AcidRosmarimic acidRosmarinic acid (racemate)RosmarinicacidRosmarinsaureSMP1_000245SMR000445579SR-01000597653benzenepropanoic acid, alpha-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-labiatenicacidrosmarinictrans-Rosmarinic acid1.解表药(28-28)17.温里药(11-13)exterior-releasing medicinalinterior-warming medicinal2.发散风热药(12-12)wind-heat dispersingrosmarinic acid (RA)rosmarinic,acid,(ra)夏枯草Prunella vulgaris2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinalRosA

Cross References

Trusted external identifiers retained for this final record.

Cas
20283-92-5537-15-5
Hit
C0374
Herb
HBIN006362HBIN006386HBIN032488HBIN032489HBIN042418HBIN042436HBIN042437HBIN042438
Npass
NPC18074NPC308980NPC61
Tcmid
1241523178303433321133212
Tcmsp
MOL001453MOL007132MOL008885MOL011865
Sym Map
SMIT00316SMIT03870SMIT08626SMIT10096SMIT26531
Tcm Id
10871355813559135601356118782
Pub Chem
52817925315615639655650359841799
Tcmbank
TCMBANKIN005001TCMBANKIN028262TCMBANKIN032296TCMBANKIN036790TCMBANKIN044196TCMBANKIN053573TCMBANKIN057127TCMBANKIN058159TCMBANKIN007595TCMBANKIN026398
Etcm Ingredient
(2R)-2-[(2R,3R)-4-[(E)-3-[(1R)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propionic acidLabiatic acidrosmarinaterosmarinic,acid,(ra)RosA
Itcmdb Generated
ITX-INGREDIENT-2CFC83BCAB78ITX-INGREDIENT-54F0086C48C9ITX-INGREDIENT-62E253B4813EITX-INGREDIENT-898FD7BB94DFITX-INGREDIENT-99DF20F30F8DITX-INGREDIENT-CFE8C0509779ITX-INGREDIENT-E3D5BC92F8BCITX-INGREDIENT-0FDDA80A66B3ITX-INGREDIENT-4AA3D6A2EA31ITX-INGREDIENT-5F4C45A1C323ITX-INGREDIENT-841689A9F71E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.330833.6714
Jx
1.950261.96469
Jy
2.053372.07349
Bic
0.644270.71014
Cic
1.029031.3696
Phi
6.4732
Sic
0.708620.78107
Log D
0.8531.236
Sc 0
26
Sc 1
27
Sc 2
37
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredientsOther ingredients,QC ingredients
Alog P
2.3372.706
Chi 0
19.2672
Chi 1
12.2569
Chi 2
11.4253
In Ch I
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3-/t16-/m1/s1
Mol Wt
360.318
Pmi X
104.413153.257292.93790.7484
Cas Id
537-15-5
Energy
35.7136.4339.5842.51
Sc 3 C
9
Sc 3 P
43
Smiles
C([H])(=C([H])/C(Oc1c([H])c([H])c(C([H])([H])[C@]([H])(C(=O)O[H])O[H])c([H])c1O[H])=O)/c2c([H])c([H])c(O[H])c(O[H])c2[H]C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)Oc1(O[H])c([H])c([H])c(C([H])([H])[C@]([H])(OC(\C([H])=C([H])/c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)C(O[H])=O)c([H])c1O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@@]([H])(C(O[H])=O)C([H])([H])c2c([H])c([H])c(O[H])c(O[H])c2[H])c([H])c([H])c1O[H]c1([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]([H])(C(O[H])=O)C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])c([H])c(O[H])c1O[H]
Zagreb
128
37 Flag
37
Chi 3 C
2.13973
Chi 3 P
8.765288.77836
Chi V 0
13.3641
Chi V 1
7.403337.40635
Chi V 2
5.362815.37244
C Count
18
Kappa 1
22.2908
Kappa 2
10.5186
Kappa 3
7.16495
Mol Log P
1.761300000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
89.87790.164
Chi 3 Ch
0
Dipole X
-2.67728-5.250410.090441.40516
Dipole Y
-2.11824-2.45543-4.632180.57926
Dipole Z
-0.045820.459720.862731.30649
Iac Mean
1.50996
In Ch Ikey
DOUMFZQKYFQNTF-QQNRWZHASA-NDOUMFZQKYFQNTF-WUTVXBCWSA-NDOUMFZQKYFQNTF-ZZXKWVIFSA-N
Is Chiral
0
Ob Score
1.381.3801011.380101411109.380524109.3805241109.3813.0136793.013679057
Suppress
0
Tcm Name
大星芹;丹参;药用丹参;薄荷;辣薄荷;西门肺草;香蜂花;迷迭香小茴香薄荷迷迭香
Chi V 3 C
0.656420.65875
Chi V 3 P
3.359343.4061
Es Sum D O
22.40223.094
Es Sum T N
0
E Adj Equ
345.371
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
63.4187
Jurs Rasa
0.451810.462140.463590.46673
Jurs Rncg
0.122930.122940.13136
Jurs Rncs
4.672975.769545.7965.87504
Jurs Rpcg
0.249280.24996
Jurs Rpcs
1.445011.625631.806262.35452
Jurs Rpsa
0.533260.53640.537850.54818
Jurs Sasa
545.616566.104573.883574.125
Jurs Tasa
252.153255.776266.162267.853
Jurs Tpsa
293.462306.031307.963310.327
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
101.04396.306896.389197.9959
Shadow Xz
49.969757.903268.83569.587
Shadow Yz
25.755827.146530.732433.1545
Shadow Nu
3.582723.633943.681383.77017
Tcm Name2
DA XING QIN;DAN SHEN;YAO YONG DAN SHEN;Anethum sp;BO HE;LA BO HE;XI MEN FEI CAO;JIAN ZI SU YW;Levisticum sp;XIANG FENG HUA;Sanicula sp;MI DIE XIANG;LINSHI CAN;HUI HIU SU YEMI DIE XIANG
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/薄荷/Structure/rosmarinic acid.mol2/TCM_database/17.温里药(11-13)/小茴香/structure/rosmarinic acid.mol2/TCM_database/2003_3d_all/4784.mol2/TCM_database/2003_3d_all/7380.mol2
Reference
26606586
Chi V 3 Ch
0
Dipole Mag
2.684342.73964.655815.94161
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
46.3846.456
Es Sum Ss O
4.884.961
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6027
Kappa 2 Am
8.58572
Kappa 3 Am
5.6602
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.6547.859
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.349-0.688
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.2662.406
Es Sum Dss C
-2.184-2.297
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.73-363.505-383.319-383.561
Jurs Dpsa 3
107.929112.663113.372114.507
Jurs Fnsa 1
0.8080.833110.833820.83418
Jurs Fnsa 2
-2.35138-2.42734-2.42942-2.43045
Jurs Fnsa 3
-0.18261-0.1829-0.18426-0.18516
Jurs Fpsa 1
0.165810.166170.166880.19199
Jurs Fpsa 2
0.191940.192350.193180.22314
Jurs Fpsa 3
0.012650.013710.014560.01802
Jurs Pnsa 1
454.56457.417478.722
Jurs Pnsa 2
-1324.39-1331.12-1394.79
Jurs Pnsa 3
-101.023-104.306-104.795-105.007
Jurs Ppsa 1
108.68791.055495.161395.4029
Jurs Ppsa 3
10.20156.905877.868568.36466
Jurs Wnsa 1
248.015258.945274.731274.846
Jurs Wnsa 2
-722.609-753.553-800.447-800.783
Jurs Wnsa 3
-55.1195-59.0477-60.14-60.2874
Jurs Wpsa 1
49.681254.611554.773261.528
Jurs Wpsa 3
3.767954.515634.802365.7751
Num Pi Bonds
0
Tcm Name En
Astrantia;Danshen;Medicinal Sage ;Wild Mint ;Peppermint ;Comfrey;Bee BaIm;RosemaryFoeniculum vulgareMentha haplocalyx BriqRosemary
Level1 Name
1.解表药(28-28)17.温里药(11-13)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
147.609
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.206-0.207
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.497-1.605
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
2.3372.706
Admet Ext Ppb
-2.72764-3.02802
Drug Likeness
0.298
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.797974.294365.133735.17046
Shadow Xyfrac
0.566510.607480.619750.69085
Shadow Xzfrac
0.637140.637850.698390.71286
Shadow Yzfrac
0.634820.679590.682550.70082
Strain Energy
33.7934.5135.2435.27
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.085
Molecular Sasa
550.135
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.256717.234919.922119.9319
Shadow Ylength
10.97146.999887.80029.35975
Shadow Zlength
4.311914.810555.414235.48222
Level1 Name En
exterior-releasing medicinalinterior-warming medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O
Molecular Savol
491.018
Molecule Weight
360.34718.66
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.32104-5.90412
Admet Solubility
-2.84-3.206
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Minimized Energy
0.471.165.798
Molecular Weight
360.080718.150
Molecular Volume
267.19271.65272.34281.25
Molecular Weight
360.31360.315
Molecule Formula
C18H15O8|C18H16O8C18H16O8
Num Macro Chains
0
Molecular Formula
C18H16O8C36H30O16
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
253.868
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.289-3.41
Admet Ext Hepatotoxic
-6.66652-8.127
Admet Unknown Alog P98
0
Molecular Surface Area
347.42347.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
144.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.461
Admet Ext Ppb Applicability#Md
13.346813.4936
Fda Maximum Daily Dose (Fdamdd)
0.0270.0350.512
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.24311.8196
Admet Ext Ppb Applicability#Mdpvalue
0.0009020.001599
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
10.828211.0601
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0043330.013953
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0051110.010551
Quantitative Estimate Of Drug Likeness（Qed）
0.0580.1680.298