Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32299
- Core Entity Id
- 39091
- Source Entity Count
- 1
- Preferred Name
- Sagecoumarin
- Name En
- Pubchem Id
- 15491283
- Smiles Canonical
- C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O
- Molecular Formula
- C27H20O12
- Molecular Weight
- 536.4450
- Inchikey
- FGLLLJUSIHHQKZ-ZZXKWVIFSA-N
- Inchi
- InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+
- Isomeric Smiles
- C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3656
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sagecoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sagecoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sagecoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
要用丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187680
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187680
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
要用丹参YAO YONG DAN SHENMedicinal Sage2-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acidCHEBI:187680
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042763
Npass
NPC212511
Tcmid
19108
Pub Chem
15491283
Tcmbank
TCMBANKIN047641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+
Mol Wt
536.4450000000004
Mol Log P
3.365600000000004
In Ch Ikey
FGLLLJUSIHHQKZ-ZZXKWVIFSA-N
Tcm Name
要用丹参
Tcm Name2
YAO YONG DAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/19123.mol2
Reference
2388
Num Hdonors
6
Tcm Name En
Medicinal Sage
Drug Likeness
0.083
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O
Herb Alias Names
CHEBI:1876802-[(E)-3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Molecular Weight
536.4 g/mol
Molecular Formula
C27H20O12
Num Rotatable Bonds
8