Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8310
- Core Entity Id
- 12407
- Source Entity Count
- 1
- Preferred Name
- 7-debenzoyloxy-10-deacetyl-brevifoliol
- Name En
- Pubchem Id
- 5316402
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1O)C(C)(C)O)O)C)OC(=O)C)O
- Molecular Formula
- C22H34O6
- Molecular Weight
- 394.5080
- Inchikey
- HQWZDNDYRRTDQU-ANQJQEBTSA-N
- Inchi
- InChI=1S/C22H34O6/c1-11-14-9-22(20(4,5)27)10-16(25)12(2)17(22)18(26)19(28-13(3)23)21(14,6)8-7-15(11)24/h14-16,18-19,24-27H,1,7-10H2,2-6H3/t14-,15+,16+,18-,19+,21-,22+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8545
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Debenzoyloxy-10-deacetyl-brevifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Debenzoyloxy-10-deacetyl-brevifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-debenzoyloxy-10-deacetyl-brevifoliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-debenzoyloxy-10-deacetyl-brevifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
喜马拉雅红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI MA LA YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Himalayan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-Debenzoyloxy-10-deacetyl-brevifoliol (II)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
喜马拉雅红豆杉XI MA LA YA HONG DOU SHANHimalayan Yew7-Debenzoyloxy-10-deacetyl-brevifoliol (II)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013146
Npass
NPC292530
Tcmid
26015260164807
Pub Chem
5316402
Tcmbank
TCMBANKIN035780TCMBANKIN002628
Etcm Ingredient
7-Debenzoyloxy-10-deacetyl-brevifoliol7-Debenzoyloxy-10-deacetyl-brevifoliol (II)
Itcmdb Generated
ITX-INGREDIENT-1F9D6EC1E216ITX-INGREDIENT-CDD01FF350B2ITX-INGREDIENT-41727EBECBC2ITX-INGREDIENT-48EC93563143
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O6/c1-11-14-9-22(20(4,5)27)10-16(25)12(2)17(22)18(26)19(28-13(3)23)21(14,6)8-7-15(11)24/h14-16,18-19,24-27H,1,7-10H2,2-6H3/t14-,15+,16+,18-,19+,21-,22+/m1/s1
Mol Wt
394.5080000000001
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]2(C(C([H])([H])[H])(O[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@]3(C([H])([H])[H])[C@@]([H])(OC(=
O)C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
1.854499999999999
In Ch Ikey
HQWZDNDYRRTDQU-ANQJQEBTSA-N
Tcm Name
喜马拉雅红豆杉
Tcm Name2
XI MA LA YA HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/04808.mol2
Reference
662
Num Hdonors
4
Tcm Name En
Himalayan Yew
Drug Likeness
0.421
Num Hacceptors
6
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)O)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1O)C(C)(C)O)O)C)OC(=O)C)O
Molecular Weight
394.240
Molecular Formula
C22H34O6
Molecular Formula
C22H34O6
Molecular Formula
C22H34O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.421