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
- 27332
- Core Entity Id
- 33567
- Source Entity Count
- 1
- Preferred Name
- Neocretanin
- Name En
- Pubchem Id
- 131752605
- Smiles Canonical
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O
- Molecular Formula
- C20H20O13
- Molecular Weight
- 468.3670
- Inchikey
- QNCVLUMAFVDLOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O13/c21-5-7-1-11(24)18(12(25)2-7)33-20-17(29)16(28)15(27)13(32-20)6-31-19(30)8-3-9(22)14(26)10(23)4-8/h1-5,13,15-17,20,22-29H,6H2
- Isomeric Smiles
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- -0.9295
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neocretanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neocretanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocretanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocretanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
栗树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Chestnut Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栗树皮LI SHU PIChinese Chestnut Bast
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036594
Tcmid
15364
Pub Chem
131752605
Tcmbank
TCMBANKIN040647
Etcm Ingredient
Neocretanin
Itcmdb Generated
ITX-INGREDIENT-8C397C978D1E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O13/c21-5-7-1-11(24)18(12(25)2-7)33-20-17(29)16(28)15(27)13(32-20)6-31-19(30)8-3-9(22)14(26)10(23)4-8/h1-5,13,15-17,20,22-29H,6H2
Mol Wt
468.3670000000001
Mol Log P
-0.9295000000000007
In Ch Ikey
QNCVLUMAFVDLOF-UHFFFAOYSA-N
Tcm Name
栗树皮
Tcm Name2
LI SHU PI
Mol2 Path
/TCM_database/2007_3d_all/15372.mol2
Reference
1521, 2618
Num Hdonors
8
Tcm Name En
Chinese Chestnut Bast
Drug Likeness
0.146
Num Hacceptors
13
Isomeric Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O
Canonical Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C=O
Molecular Weight
468.090
Molecular Weight
468.4 g/mol
Molecular Formula
C20H20O13
Molecular Formula
C20H20O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.146