Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12598
- Core Entity Id
- 17173
- Source Entity Count
- 1
- Preferred Name
- Betulafolienetetraol
- Name En
- Pubchem Id
- 5315256
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])([C@@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H] )([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C30H52O4
- Molecular Weight
- 476.7420
- Inchikey
- WXLOZJGXIWMQEC-VDJSTNAPSA-N
- Inchi
- InChI=1S/C30H52O4/c1-19(2)10-9-13-29(8,33)30(34)17-16-28(7)24(30)20(31)18-22-26(5)14-12-23(32)25(3,4)21(26)11-15-27(22,28)6/h10,20-24,31-34H,9,11-18H2,1-8H3/t20-,21?,22?,23?,24+,26+,27-,28?,29?,30-/m1/s1
- Isomeric Smiles
- CC(=CCCC(C)([C@]1(CCC2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6155
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betulafolienetetraol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betulafolienetetraol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betulafolienetetraol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Betulafolienetetraol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桦木皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA MU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asian White Birch Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桦木皮HUA MU PIAsian White Birch Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018366
Npass
NPC289100
Tcmid
30654
Pub Chem
5315256
Tcmbank
TCMBANKIN021626
Etcm Ingredient
Betulafolienetetraol
Itcmdb Generated
ITX-INGREDIENT-5AE688DEE5E6ITX-INGREDIENT-9DF841280F1B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O4/c1-19(2)10-9-13-29(8,33)30(34)17-16-28(7)24(30)20(31)18-22-26(5)14-12-23(32)25(3,4)21(26)11-15-27(22,28)6/h10,20-24,31-34H,9,11-18H2,1-8H3/t20-,21?,22?,23?,24+,26+,27-,28?,29?,30-/m1/s1
Mol Wt
476.7420000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])([C@@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H]
)([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
5.61550000000001
In Ch Ikey
WXLOZJGXIWMQEC-VDJSTNAPSA-N
Tcm Name
桦木皮
Tcm Name2
HUA MU PI
Mol2 Path
/TCM_database/2003_3d_all/883.mol2
Reference
6
Num Hdonors
4
Tcm Name En
Asian White Birch Bark
Drug Likeness
0.397
Num Hacceptors
4
Isomeric Smiles
CC(=CCCC(C)([C@]1(CCC2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)O)C
Canonical Smiles
CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)O)C
Molecular Weight
476.390
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.397