Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29598
- Core Entity Id
- 36081
- Source Entity Count
- 1
- Preferred Name
- Phellatin
- Name En
- Pubchem Id
- 44258781
- 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
- C26H30O12
- Molecular Weight
- 534.5140
- Inchikey
- BQLZQPGWNVTIHR-AWGWVDLJSA-N
- Inchi
- InChI=1S/C26H30O12/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/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,19-,21+,23?,25-/m1/s1
- Isomeric Smiles
- CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4590
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phellatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phellatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phellatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phellatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phellatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187625
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187625
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111709
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111709
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111709
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellatin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEBI:187625LMPK12111709
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039427
Npass
NPC221754
Tcmid
17043
Sym Map
SMIT17161
Pub Chem
44258781
Tcmbank
TCMBANKIN020726
Etcm Ingredient
Phellatin
Itcmdb Generated
ITX-INGREDIENT-33260BE3DE36
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H30O12/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/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,19-,21+,23?,25-/m1/s1
Mol Wt
534.5140000000002
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
0.4590000000000015
Version
v1,v2
In Ch Ikey
BQLZQPGWNVTIHR-AWGWVDLJSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.208
Num Hacceptors
12
Isomeric Smiles
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
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
CHEBI:187625LMPK121117093,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Weight
534.170
Molecular Weight
534.5 g/mol
Molecular Formula
C26H30O12
Molecular Formula
C26H30O12
Molecular Formula
C26H30O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.208