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
- 8266
- Core Entity Id
- 12359
- Source Entity Count
- 1
- Preferred Name
- 7beta-deacetylaustrospicatine
- Name En
- Pubchem Id
- 5316339
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C39H53NO11
- Molecular Weight
- 711.8490
- Inchikey
- YOTWXHWGLMAIOR-VUIHYXSTSA-N
- Inchi
- InChI=1S/C39H53NO11/c1-20-28-17-27-18-29(47-22(3)41)21(2)32(38(27,7)8)34(48-23(4)42)36(50-25(6)44)39(28,9)31(45)19-30(20)51-37(46)35(49-24(5)43)33(40(10)11)26-15-13-12-14-16-26/h12-16,27-31,33-36,45H,1,17-19H2,2-11H3/t27?,28-,29+,30+,31+,33?,34-,35-,36+,39+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6375
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta-Deacetylaustrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta-deacetylaustrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7beta-deacetylaustrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7beta-deacetylaustrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013099
Npass
NPC179566
Tcmid
26034
Pub Chem
5316339
Tcmbank
TCMBANKIN048463
Etcm Ingredient
7beta-Deacetylaustrospicatine
Itcmdb Generated
ITX-INGREDIENT-81E02E9F9057
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H53NO11/c1-20-28-17-27-18-29(47-22(3)41)21(2)32(38(27,7)8)34(48-23(4)42)36(50-25(6)44)39(28,9)31(45)19-30(20)51-37(46)35(49-24(5)43)33(40(10)11)26-15-13-12-14-16-26/h12-16,27-31,33-36,45H,1,17-19H2,2-11H3/t27?,28-,29+,30+,31+,33?,34-,35-,36+,39+/m1/s1
Mol Wt
711.8490000000002
Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
4.637500000000005
In Ch Ikey
YOTWXHWGLMAIOR-VUIHYXSTSA-N
Mol2 Path
/TCM_database/2003_3d_all/1950.mol2
Reference
662
Num Hdonors
1
Drug Likeness
0.216
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
709.380
Molecular Formula
C40H55NO10
Molecular Formula
C39H53NO11
Molecular Formula
C39H53NO11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.140