Relationship Network
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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37447
- Core Entity Id
- 56259
- Source Entity Count
- 1
- Preferred Name
- 10-deacetyl-10-oxo-7-epitaxuyunnanine a
- Name En
- Pubchem Id
- 10417907
- Smiles Canonical
- CCCCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O
- Molecular Formula
- C44H53NO13
- Molecular Weight
- 803.9020
- Inchikey
- LRZMCWPHMHOWNG-GQAMTXKVSA-N
- Inchi
- InChI=1S/C44H53NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33,35-36,38,47,50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29+,30+,33-,35+,36-,38-,42+,43-,44+/m0/s1
- Isomeric Smiles
- CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6396
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Deacetyl-10-oxo-7-epitaxuyunnanine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxuyunnanine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxuyunnanine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxuyunnanine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南红豆杉YUN NAN HONG DOU SHANYunnan Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000082
Npass
NPC3125
Tcmid
4765
Pub Chem
10417907
Tcmbank
TCMBANKIN019886TCMBANKIN054667
Etcm Ingredient
10-Deacetyl-10-oxo-7-epitaxuyunnanine A
Itcmdb Generated
ITX-INGREDIENT-FD7C10231D1DITX-INGREDIENT-A8F6331262DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H53NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33,35-36,38,47,50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29+,30+,33-,35+,36-,38-,42+,43-,44+/m0/s1
Mol Wt
803.9020000000003
Smiles
CCCCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O
Mol Log P
3.639600000000002
In Ch Ikey
LRZMCWPHMHOWNG-GQAMTXKVSA-N
Tcm Name
云南红豆杉
Tcm Name2
YUN NAN HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/1977.mol2
Reference
662
Num Hdonors
4
Tcm Name En
Yunnan Yew
Drug Likeness
0.105
Num Hacceptors
13
Isomeric Smiles
CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O
Canonical Smiles
CCCCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(=O)C(=C2C)C3(C)C)C)OC(=O)C6=CC=CC=C6)O)O
Molecular Weight
803.350
Molecular Formula
C44H53NO13
Molecular Formula
C44H53NO13
Molecular Formula
C44H53NO13
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.098