Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9105
- Core Entity Id
- 13287
- Source Entity Count
- 1
- Preferred Name
- 9alpha-acetyl-10beta-deacetyl-spicataxine
- Name En
- Pubchem Id
- 5315705
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
- Molecular Formula
- C37H51NO10
- Molecular Weight
- 669.8120
- Inchikey
- LXAYMJMHDMSCLZ-YRQVDWLDSA-N
- Inchi
- InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3087
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9alpha-Acetyl-10beta-deacetyl-spicataxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9alpha-acetyl-10beta-deacetyl-spicataxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9alpha-acetyl-10beta-deacetyl-spicataxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9alpha-acetyl-10beta-deacetyl-spicataxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9α-acetyl-10β-deacetyl-spicataxine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9α-acetyl-10β-deacetyl-spicataxine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014040
Npass
NPC134458
Tcmid
26107365
Pub Chem
5315705
Tcmbank
TCMBANKIN050070
Etcm Ingredient
9alpha-Acetyl-10beta-deacetyl-spicataxine
Itcmdb Generated
ITX-INGREDIENT-EBEB7E9E7EB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-32(46-22(3)40)33-36(7,34(47-23(4)41)31(43)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37-/m0/s1
Mol Wt
669.8120000000004
Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
Mol Log P
4.308700000000004
In Ch Ikey
LXAYMJMHDMSCLZ-YRQVDWLDSA-N
Mol2 Path
/TCM_database/2003_3d_all/110.mol2
Reference
662
Num Hdonors
1
Drug Likeness
0.183
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)O
Molecular Weight
669.350
Molecular Formula
C37H51NO10
Molecular Formula
C37H51NO10
Molecular Formula
C37H51NO10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.183