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
- 8077
- Core Entity Id
- 12150
- Source Entity Count
- 1
- Preferred Name
- 7,2'-didesacetoxy austrospicatine
- Name En
- Pubchem Id
- 44566206
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H51NO8
- Molecular Weight
- 637.8140
- Inchikey
- CBAKLDDYQIIIJT-DDQXOTRXSA-N
- Inchi
- InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27-,28-,29-,30+,31+,34-,35+,37-/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1251
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,2'-Didesacetoxy austrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,2'-didesacetoxy austrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,2'-didesacetoxy austrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,2'-didesacetoxy austrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,2'-didesacetoxyaustrospicatine
Role
alias
Source
HERB_v2
Preferred
No
Name
7,2'-didesacetoxyaustrospicatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL498971
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL498971
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
7,2'-didesacetoxyaustrospicatineCHEMBL498971喜马拉雅红豆杉XI MA LA YA HONG DOU SHANHimalayan Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012894
Npass
NPC475128
Tcmid
5477
Pub Chem
44566206
Tcmbank
TCMBANKIN034429TCMBANKIN051092
Etcm Ingredient
7,2'-Didesacetoxy austrospicatine
Itcmdb Generated
ITX-INGREDIENT-88FFF4C06CF8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27-,28-,29-,30+,31+,34-,35+,37-/m1/s1
Mol Wt
637.8140000000002
Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
Mol Log P
6.125100000000007
In Ch Ikey
CBAKLDDYQIIIJT-DDQXOTRXSA-N
Tcm Name
喜马拉雅红豆杉
Tcm Name2
XI MA LA YA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/2276.mol2
Reference
662
Num Hdonors
0
Tcm Name En
Himalayan Yew
Drug Likeness
0.189
Num Hacceptors
9
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL4989717,2'-didesacetoxyaustrospicatine
Molecular Weight
637.360
Molecular Weight
637.8 g/mol
Molecular Formula
C37H51NO8
Molecular Formula
C37H51NO8
Molecular Formula
C37H51NO8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.189