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
- 29581
- Core Entity Id
- 36063
- Source Entity Count
- 1
- Preferred Name
- Phellavin
- Name En
- Pubchem Id
- 14392624
- Smiles Canonical
- CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C26H32O12
- Molecular Weight
- 536.5300
- Inchikey
- YXACCHLOUSCDDR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H32O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21-25,27-30,32-35H,7-8,10H2,1-2H3
- Isomeric Smiles
- CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
- Cas Id
- 32507-67-8
- Ob Score
- 3.8978
- Mol Logp
- -0.3427
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phellavin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phellavin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phellavin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phellavin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phellavin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
32507-67-8
Role
alias
Source
TCMBank
Preferred
No
Name
32507-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
32507-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZKF
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID801318646
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801318646
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one32507-67-87-(beta-D-Glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneAC1NSZKFDTXSID801318646
Cross References
Trusted external identifiers retained for this final record.
Cas
32507-67-8
Herb
HBIN039428
Npass
NPC174554
Tcmid
17044
Tcmsp
MOL002640
Sym Map
SMIT00510
Tcm Id
1826
Pub Chem
143926245320517
Tcmbank
TCMBANKIN005976
Etcm Ingredient
Phellavin
Itcmdb Generated
ITX-INGREDIENT-6B07F5F01585
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H32O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21-25,27-30,32-35H,7-8,10H2,1-2H3
Mol Wt
536.5300000000002
Cas Id
32507-67-8
Smiles
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-0.3427000000000002
Version
v1,v2
In Ch Ikey
YXACCHLOUSCDDR-UHFFFAOYSA-N
Ob Score
3.8977953.8977950523.898
Suppress
0
Num Hdonors
8
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecule Weight
536.58
Canonical Smiles
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
32507-67-83,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneDTXSID801318646
Molecular Weight
536.190
Molecular Weight
536.53
Molecule Formula
C26H32O12
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Molecular Formula
C26H32O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.229