Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37458
- Core Entity Id
- 56279
- Source Entity Count
- 1
- Preferred Name
- 10-deacetyltaxuyunnanine a
- Name En
- Pubchem Id
- 10463072
- 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(C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
- Molecular Formula
- C44H55NO13
- Molecular Weight
- 805.9180
- Inchikey
- OUZGCGZMZBOCBH-BTJWADHWSA-N
- Inchi
- InChI=1S/C44H55NO13/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/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29+,30+,33-,34+,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@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4314
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Deacetyltaxuyunnanine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deacetyltaxuyunnanine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyltaxuyunnanine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetyltaxuyunnanine 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
HBIN000091
Npass
NPC298358
Tcmid
4786
Pub Chem
10463072
Tcmbank
TCMBANKIN037079
Etcm Ingredient
10-Deacetyltaxuyunnanine A
Itcmdb Generated
ITX-INGREDIENT-C53C5DCDE34B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H55NO13/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/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29+,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1
Mol Wt
805.9180000000003
Mol Log P
3.431400000000003
In Ch Ikey
OUZGCGZMZBOCBH-BTJWADHWSA-N
Tcm Name
云南红豆杉
Tcm Name2
YUN NAN HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/04787.mol2
Reference
662, 4666
Num Hdonors
5
Tcm Name En
Yunnan Yew
Drug Likeness
0.09
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@@H](C(=C2C)C3(C)C)O)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(C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O
Molecular Weight
789.370
Molecular Formula
C44H55NO12
Molecular Formula
C44H55NO13
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.112