Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6422
- Core Entity Id
- 10318
- Source Entity Count
- 1
- Preferred Name
- 5,10,13-triacetyl-10-debenzoyl brevifoliol
- Name En
- Pubchem Id
- 5322007
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C30H42O11
- Molecular Weight
- 578.6550
- Inchikey
- JKTMDTDVVTZUPC-BYMXLENQSA-N
- Inchi
- InChI=1S/C30H42O11/c1-14-21-12-30(28(8,9)36)13-23(38-17(4)32)15(2)25(30)26(40-19(6)34)27(41-20(7)35)29(21,10)24(39-18(5)33)11-22(14)37-16(3)31/h21-24,26-27,36H,1,11-13H2,2-10H3/t21-,22+,23+,24+,26-,27+,29+,30+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1085
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,10,13-Triacetyl-10- debenzoyl brevifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,10,13-Triacetyl-10-debenzoyl brevifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,10,13-triacetyl-10-debenzoyl brevifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,10,13-triacetyl-10-debenzoyl brevifoliol
Role
preferred
Source
HERB_v2
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
HimaIayan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,10,13-Triacetyl-10- debenzoyl brevifoliol喜马拉雅红豆杉XI MA LA YA HONG DOU SHANHimalayan YewHimaIayan Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010943
Tcmid
21517
Pub Chem
5322007
Tcmbank
TCMBANKIN025696TCMBANKIN037736
Etcm Ingredient
5,10,13-Triacetyl-10-debenzoyl brevifoliol
Itcmdb Generated
ITX-INGREDIENT-932CE6EFE41BITX-INGREDIENT-DB340B6C5326
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O11/c1-14-21-12-30(28(8,9)36)13-23(38-17(4)32)15(2)25(30)26(40-19(6)34)27(41-20(7)35)29(21,10)24(39-18(5)33)11-22(14)37-16(3)31/h21-24,26-27,36H,1,11-13H2,2-10H3/t21-,22+,23+,24+,26-,27+,29+,30+/m1/s1
Mol Wt
578.6550000000003
Smiles
[C@]1([H])(OC(C([H])([H])[H])=O)[C@@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[C@@]3(C(C([H])([H])[H])(C([H])([H])[
H])O[H])C(=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@@]1([H])OC(C([H])([H])[H])=O
Mol Log P
3.108500000000001
In Ch Ikey
JKTMDTDVVTZUPC-BYMXLENQSA-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/21533.mol2
Reference
662, 1874
Num Hdonors
1
Tcm Name En
Himalayan Yew
Drug Likeness
0.281
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
578.270
Molecular Formula
C30H42O11
Molecular Formula
C30H42O11
Molecular Formula
C30H42O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.613
Quantitative Estimate Of Drug Likeness（Qed）
0.281