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
- 12599
- Core Entity Id
- 17174
- Source Entity Count
- 1
- Preferred Name
- Betulafolienetetrol
- Name En
- Pubchem Id
- 14038545
- Smiles Canonical
- CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)O)C
- Molecular Formula
- C30H52O4
- Molecular Weight
- 476.7420
- Inchikey
- WXLOZJGXIWMQEC-NNSCBRQTSA-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(=CCC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](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
Betulafolienetetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betulafolienetetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Betulafolienetetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betulafolienetetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红桦皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese White Birch Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Betulafolientetraol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
betulafolientetraol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
betulafolienetetrol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红桦皮HONG HUA PIJapanese White Birch BarkBetulafolientetraol A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018367HBIN018369
Npass
NPC210453
Tcmid
23262327
Pub Chem
14038545
Tcmbank
TCMBANKIN024755TCMBANKIN007943TCMBANKIN058852
Etcm Ingredient
BetulafolienetetrolBetulafolientetraol A
Itcmdb Generated
ITX-INGREDIENT-BDEC9358B0C8ITX-INGREDIENT-F19D42C52639ITX-INGREDIENT-3185710CDE87ITX-INGREDIENT-78F32869A264
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
CC(=CCCC(C)(C1(CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)O)C
Mol Log P
5.61550000000001
In Ch Ikey
WXLOZJGXIWMQEC-NNSCBRQTSA-N
Tcm Name
红桦皮
Tcm Name2
HONG HUA PI
Mol2 Path
/TCM_database/2007_3d_all/02326.mol2
Reference
6
Num Hdonors
4
Tcm Name En
Japanese White Birch Bark
Drug Likeness
0.397
Num Hacceptors
4
Isomeric Smiles
CC(=CCC[C@@](C)([C@]1(CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](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 Weight
476.7 g/mol
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.842
Quantitative Estimate Of Drug Likeness（Qed）
0.397