Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26300
- Core Entity Id
- 32424
- Source Entity Count
- 1
- Preferred Name
- Methyl lithospermate b
- Name En
- Pubchem Id
- 11422787
- Smiles Canonical
- COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)OC
- Molecular Formula
- C38H34O16
- Molecular Weight
- 746.6740
- Inchikey
- DHYLGBJCEGEBGQ-QHIXFNMVSA-N
- Inchi
- InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1
- Isomeric Smiles
- COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5113
- Num H Donors
- 7
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl lithospermate b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl lithospermate b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl lithospermate b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
875313-64-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
875313-64-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34161
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34161
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040759359
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040759359
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027920
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0027920
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62899
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62899
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl lithospermate B
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl lithospermate B
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6868
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6868
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31305
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31305
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
dmLSB
Role
alias
Source
HERB_v2
Preferred
No
Name
dmLSB
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
875313-64-7AC-34161AKOS040759359CS-0027920DA-62899Dimethyl lithospermate BHY-N6868MS-31305[(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylatedmLSB
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035299
Npass
NPC11467
Tcmid
14548
Pub Chem
11422787
Tcmbank
TCMBANKIN044552
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1
Mol Wt
746.6740000000002
Smiles
COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)OC
Mol Log P
3.511300000000006
In Ch Ikey
DHYLGBJCEGEBGQ-QHIXFNMVSA-N
Mol2 Path
/TCM_database/2007_3d_all/14556.mol2
Reference
4533
Num Hdonors
7
Drug Likeness
0.047
Num Hacceptors
16
Isomeric Smiles
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)OC
Canonical Smiles
COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)OC
Herb Alias Names
Dimethyl lithospermate BdmLSB875313-64-7[(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylateHY-N6868AKOS040759359AC-34161DA-62899MS-31305CS-0027920
Molecular Formula
C38H34O16
Molecular Formula
C38H34O16
Num Rotatable Bonds
12