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
- 34116
- Core Entity Id
- 41116
- Source Entity Count
- 1
- Preferred Name
- Styraxlignolide d
- Name En
- Pubchem Id
- 11179934
- Smiles Canonical
- COC1=C(C=CC(=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
- FWRZDNFXFFWBGP-ZQJJHTFWSA-N
- Inchi
- InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(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=CC(=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 d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Styraxlignolide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
styraxlignolide D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
styraxlignolide d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S)-3-((4-hydroxy-3-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-[(4-hydroxy-3-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
823214-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
823214-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519055
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519055
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4S)-3-((4-hydroxy-3-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-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one823214-04-6CHEMBL519055
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045023
Npass
NPC115466
Tcmid
20409
Pub Chem
11179934
Tcmbank
TCMBANKIN037836
Etcm Ingredient
styraxlignolide D
Itcmdb Generated
ITX-INGREDIENT-DF523BDB2504
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(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=CC(=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
FWRZDNFXFFWBGP-ZQJJHTFWSA-N
Mol2 Path
/TCM_database/2007_3d_all/20425.mol2
Reference
4787
Num Hdonors
5
Drug Likeness
0.286
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=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=CC(=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-((4-hydroxy-3-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-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-oneCHEMBL519055823214-04-6
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)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.286