Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26309
- Core Entity Id
- 32434
- Source Entity Count
- 1
- Preferred Name
- Schizotenuin f
- Name En
- Pubchem Id
- 10347565
- Smiles Canonical
- COC(=O)C(=CC1=CC(=C(C=C1)O)O)OC2=C(C=C(C=C2)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O
- Molecular Formula
- C28H24O12
- Molecular Weight
- 552.4880
- Inchikey
- JRSJLGASDWZQGF-ILWOKKNDSA-N
- Inchi
- InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-
- Isomeric Smiles
- COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0598
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl melitrate A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl melitrate a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl melitrate a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizotenuin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizotenuin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl melitrate a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169046
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl melitrate A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl melitrate A
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizotenuin F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizotenuin F
Role
alias
Source
HERB_v2
Preferred
No
Name
schizotenuin f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl melitrate A3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acidCHEBI:169046
Cross References
Trusted external identifiers retained for this final record.
Cas
127498-36-6
Herb
HBIN035311HBIN043387
Npass
NPC103763
Tcmid
1457224293
Sym Map
SMIT18577
Tcm Id
11731179
Pub Chem
10347565
Tcmbank
TCMBANKIN023822TCMBANKIN061391
Etcm Ingredient
Methyl melitrate A
Itcmdb Generated
ITX-INGREDIENT-CAF229FAC4A1ITX-INGREDIENT-FC9E6180339B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-
Mol Wt
552.4880000000004
Smiles
COC(=O)C(=CC1=CC(=C(C=C1)O)O)OC2=C(C=C(C=C2)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O
Mol Log P
3.059800000000003
In Ch Ikey
JRSJLGASDWZQGF-ILWOKKNDSA-N
Tcm Name
要用丹参
Tcm Name2
YAO YONG DAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/14580.mol2
Reference
2388
Num Hdonors
6
Tcm Name En
Medicinal Sage
Drug Likeness
0.093
Num Hacceptors
11
Isomeric Smiles
COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O
Canonical Smiles
COC(=O)C(=CC1=CC(=C(C=C1)O)O)OC2=C(C=C(C=C2)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O
Herb Alias Names
Schizotenuin FCHEBI:1690463-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Molecular Weight
552.130
Molecular Weight
552.5 g/mol
Molecular Formula
C28H24O12
Molecular Formula
C28H24O12
Molecular Formula
C28H24O12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.287
Quantitative Estimate Of Drug Likeness（Qed）
0.093