Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32024
- Core Entity Id
- 38784
- Source Entity Count
- 1
- Preferred Name
- Rosmarinicacid methyl ester
- Name En
- Pubchem Id
- 3012090
- Smiles Canonical
- COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- XHALVRQBZGZHFE-QGZVFWFLSA-N
- Inchi
- InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/t17-/m1/s1
- Isomeric Smiles
- COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8497
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosmarinicacid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosmarinicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rosmarinicacid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1765650
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1765650
Role
alias
Source
HERB_v2
Preferred
No
Name
Clerodendranoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Clerodendranoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmarinic Acid Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosmarinic Acid Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6140470
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6140470
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
rosmarinic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATECHEMBL1765650Clerodendranoic acidRosmarinic Acid Methyl EsterSCHEMBL6140470methyl (2R)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoatemethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042439
Npass
NPC223629
Tcmid
1891039115
Sym Map
SMIT17497
Pub Chem
3012090
Tcmbank
TCMBANKIN007402
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/t17-/m1/s1
Mol Wt
374.3450000000001
Smiles
COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Mol Log P
1.8497
Version
v1,v2
In Ch Ikey
XHALVRQBZGZHFE-QGZVFWFLSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.342
Num Hacceptors
8
Isomeric Smiles
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Canonical Smiles
COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
Rosmarinic Acid Methyl Estermethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoatemethyl (2R)-3-(3,4-dihydroxyphenyl)-2-(3-(3,4-dihydroxyphenyl)prop-2-enoyloxy)propanoate(2R)-3-(3,4-DIHYDROXYPHENYL)-1-METHOXY-1-OXOPROPAN-2-YL (2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATEClerodendranoic acidSCHEMBL6140470CHEMBL1765650
Molecular Weight
374.3 g/mol
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
6