Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34115
- Core Entity Id
- 41115
- Source Entity Count
- 1
- Preferred Name
- Styraxlignolide c
- Name En
- Pubchem Id
- 11398272
- Smiles Canonical
- COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O
- Molecular Formula
- C26H32O11
- Molecular Weight
- 520.5310
- Inchikey
- QUUIVLXTYGZTRK-ZQJJHTFWSA-N
- Inchi
- InChI=1S/C26H32O11/c1-33-18-5-3-14(9-17(18)28)8-16-15(12-35-25(16)32)7-13-4-6-19(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1625
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Styraxlignolide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styraxlignolide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
styraxlignolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
styraxlignolide c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S)-3-((3-hydroxy-4-methoxyphenyl)methyl)-4-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
823214-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
823214-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486465
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486465
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4S)-3-((3-hydroxy-4-methoxyphenyl)methyl)-4-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one823214-03-5CHEMBL486465
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045022
Npass
NPC245615
Tcmid
20408
Pub Chem
11398272
Tcmbank
TCMBANKIN049117
Etcm Ingredient
styraxlignolide C
Itcmdb Generated
ITX-INGREDIENT-10B5C7B2495C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O11/c1-33-18-5-3-14(9-17(18)28)8-16-15(12-35-25(16)32)7-13-4-6-19(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1
Mol Wt
520.5310000000002
Smiles
COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O
Mol Log P
0.1624999999999991
In Ch Ikey
QUUIVLXTYGZTRK-ZQJJHTFWSA-N
Mol2 Path
/TCM_database/2007_3d_all/20424.mol2
Reference
4787
Num Hdonors
5
Drug Likeness
0.286
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=C(C=C1)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
Canonical Smiles
COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O
Herb Alias Names
(3S,4S)-3-((3-hydroxy-4-methoxyphenyl)methyl)-4-((3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl)oxolan-2-one(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-oneCHEMBL486465823214-03-5
Molecular Weight
520.190
Molecular Weight
520.5 g/mol
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Molecular Formula
C26H32O11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.286