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
- 1559
- Core Entity Id
- 4923
- Source Entity Count
- 1
- Preferred Name
- 2alpha-acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
- Name En
- Pubchem Id
- 5320255
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C41H55NO14
- Molecular Weight
- 785.8840
- Inchikey
- KPOWRRDYXUYBJR-JNOHHKPRSA-N
- Inchi
- InChI=1S/C41H55NO14/c1-20-28(56-38(49)34(48)33(42(11)12)27-16-14-13-15-17-27)18-30(52-23(4)44)40(10)32(20)36(54-25(6)46)41(50)19-29(51-22(3)43)21(2)31(39(41,8)9)35(53-24(5)45)37(40)55-26(7)47/h13-17,28-30,32-37,48,50H,1,18-19H2,2-12H3/t28-,29-,30-,32-,33?,34+,35+,36-,37-,40+,41+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2940
- Num H Donors
- 2
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha-Acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005262
Npass
NPC216381
Tcmid
25471
Pub Chem
5320255
Tcmbank
TCMBANKIN046961
Etcm Ingredient
2alpha-Acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine
Itcmdb Generated
ITX-INGREDIENT-1BD95A8110B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H55NO14/c1-20-28(56-38(49)34(48)33(42(11)12)27-16-14-13-15-17-27)18-30(52-23(4)44)40(10)32(20)36(54-25(6)46)41(50)19-29(51-22(3)43)21(2)31(39(41,8)9)35(53-24(5)45)37(40)55-26(7)47/h13-17,28-30,32-37,48,50H,1,18-19H2,2-12H3/t28-,29-,30-,32-,33?,34+,35+,36-,37-,40+,41+/m0/s1
Mol Wt
785.8840000000001
Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
3.294000000000001
In Ch Ikey
KPOWRRDYXUYBJR-JNOHHKPRSA-N
Mol2 Path
/TCM_database/2003_3d_all/60.mol2
Reference
662
Num Hdonors
2
Drug Likeness
0.199
Num Hacceptors
15
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
785.360
Molecular Formula
C41H55NO14
Molecular Formula
C41H55NO14
Molecular Formula
C41H55NO14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.207
Quantitative Estimate Of Drug Likeness（Qed）
0.199