Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44130
- Core Entity Id
- 87141
- Source Entity Count
- 1
- Preferred Name
- 16-Dexoxybarringtogenol C
- Name En
- Pubchem Id
- 162997036
- Smiles Canonical
- CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)[C@@H](O)[C@@H]1O
- Molecular Formula
- C30H50O4
- Molecular Weight
- 474.3700
- Inchikey
- BIYKZVKORGTONM-JJRADOHASA-N
- Inchi
- InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.8000
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 80.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Dexoxybarringtogenol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-Dexoxybarringtogenol C
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN013935
Etcm Ingredient
16-Dexoxybarringtogenol C
Itcmdb Generated
ITX-INGREDIENT-423D3A1E796BITX-INGREDIENT-64B2B534F961
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]2(C([H])([H])O[H])C([H])([H])C3([H
])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Tcm Name
日本七叶树
Tcm Name2
RI BEN QI YE SHU
Mol2 Path
/TCM_database/2003_3d_all/2211.mol2
Reference
6
Tcm Name En
Japanese Buckeye
Molecular Weight
474.370
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.399