Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37460
- Core Entity Id
- 56282
- Source Entity Count
- 1
- Preferred Name
- 10-deacetylyunnanaxane
- Name En
- Pubchem Id
- 10697302
- Smiles Canonical
- CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)O
- Molecular Formula
- C29H44O8
- Molecular Weight
- 520.6630
- Inchikey
- OKVOKMSHJWDUMH-CQXATDKJSA-N
- Inchi
- InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15?,17?,20-,21-,22-,24-,25-,26-,29-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8782
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Deacetylyunnanaxane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Deacetylyunnanaxane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-deacetylyunnanaxane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetylyunnanaxane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
介质红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE ZHI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Media Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
介质红豆杉JIE ZHI HONG DOU SHANMedia Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000093
Npass
NPC167079
Tcmid
4792
Pub Chem
10697302
Tcmbank
TCMBANKIN044606
Etcm Ingredient
10-Deacetylyunnanaxane
Itcmdb Generated
ITX-INGREDIENT-49E583EDB0BA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15?,17?,20-,21-,22-,24-,25-,26-,29-/m0/s1
Mol Wt
520.6630000000004
Mol Log P
3.878200000000004
In Ch Ikey
OKVOKMSHJWDUMH-CQXATDKJSA-N
Tcm Name
介质红豆杉
Tcm Name2
JIE ZHI HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/04793.mol2
Reference
662
Num Hdonors
2
Tcm Name En
Media Yew
Drug Likeness
0.318
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)O
Canonical Smiles
CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C(C)O)OC(=O)C)OC(=O)C)C)O
Molecular Weight
520.300
Molecular Formula
C29H44O8
Molecular Formula
C29H44O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.318