Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24671
- Core Entity Id
- 30616
- Source Entity Count
- 1
- Preferred Name
- Linarin isovalerate
- Name En
- Pubchem Id
- 5319030
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2CC(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O
- Molecular Formula
- C33H40O14
- Molecular Weight
- 660.6690
- Inchikey
- XTNBCPZIKSLOPV-OUXAGTHQSA-N
- Inchi
- InChI=1S/C33H40O14/c1-15(2)9-26(37)47-31-28(38)16(3)43-32(30(31)40)42-14-20-11-23(36)29(39)33(45-20)44-19-10-21(34)27-22(35)13-24(46-25(27)12-19)17-5-7-18(41-4)8-6-17/h5-8,10,12-13,15-16,20,23,28-34,36,38-40H,9,11,14H2,1-4H3/t16-,20-,23-,28-,29+,30+,31+,32+,33+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O
- Cas Id
- Ob Score
- 46.3380
- Mol Logp
- 1.8309
- Num H Donors
- 5
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linarin Isovalerate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linarin isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linarin isovalerate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linarin isovalerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linarin isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylbutanoic acid [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methoxy]-3,5-dihydroxy-6-methyl-4-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbutyric acid [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-4-keto-2-(4-methoxyphenyl)chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXKW
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-oxan-2-yl]methoxy]-3,5-dihydroxy-6-methyl-oxan-4-yl] 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
linarin isovalerate
Role
alias
Source
TCMBank
Preferred
No
Name
蜘蛛香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZHU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jatamans Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methylbutanoic acid [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methoxy]-3,5-dihydroxy-6-methyl-4-tetrahydropyranyl] ester3-methylbutyric acid [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-4-keto-2-(4-methoxyphenyl)chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] esterAC1NSXKW[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-oxan-2-yl]methoxy]-3,5-dihydroxy-6-methyl-oxan-4-yl] 3-methylbutanoate[(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] 3-methylbutanoate蜘蛛香ZHI ZHU XIANGJatamans Valeriana
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033286
Npass
NPC19572
Tcmid
12849
Tcmsp
MOL005701
Sym Map
SMIT07425SMIT16304
Pub Chem
5319030
Tcmbank
TCMBANKIN011153TCMBANKIN056368
Etcm Ingredient
Linarin isovalerate
Itcmdb Generated
ITX-INGREDIENT-CDDB500691A7ITX-INGREDIENT-81DDF14B485D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O14/c1-15(2)9-26(37)47-31-28(38)16(3)43-32(30(31)40)42-14-20-11-23(36)29(39)33(45-20)44-19-10-21(34)27-22(35)13-24(46-25(27)12-19)17-5-7-18(41-4)8-6-17/h5-8,10,12-13,15-16,20,23,28-34,36,38-40H,9,11,14H2,1-4H3/t16-,20-,23-,28-,29+,30+,31+,32+,33+/m0/s1
Mol Wt
660.6690000000003
Smiles
CC1C(C(C(C(O1)OCC2CC(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O
Mol Log P
1.830899999999999
Version
v1,v2
In Ch Ikey
XTNBCPZIKSLOPV-OUXAGTHQSA-N
Ob Score
46.33846.3382896646.33829
Suppress
1
Tcm Name
蜘蛛香
Tcm Name2
ZHI ZHU XIANG
Mol2 Path
/TCM_database/2003_3d_all/4913.mol2
Reference
6
Num Hdonors
5
Tcm Name En
Jatamans Valeriana
Drug Likeness
0.197
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2C[C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O
Molecule Weight
660.73
Canonical Smiles
CC1C(C(C(C(O1)OCC2CC(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)OC(=O)CC(C)C)O
Molecular Weight
660.240
Molecular Weight
660.73
Molecular Formula
C33H40O14
Molecular Formula
C33H40O14
Molecular Formula
C33H40O14
Num Rotatable Bonds
10
Link Ingredient Id
7425.0
Fda Maximum Daily Dose (Fdamdd)
0.354
Quantitative Estimate Of Drug Likeness（Qed）
0.197