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
- 9106
- Core Entity Id
- 13288
- Source Entity Count
- 1
- Preferred Name
- 9alpha-acetyl-10beta-deacetyl-spicatine
- Name En
- Pubchem Id
- 5315716
- Smiles Canonical
- C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([ H])(OC(\C([H])=C([H])\c4c([H])c([H])c([H])c([H])c4[H])=O)[C@]35OC5([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C35H44O10
- Molecular Weight
- 624.7270
- Inchikey
- JRKLDODSWMIKBO-PNQSQFOBSA-N
- Inchi
- InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-30(43-21(3)37)31-34(7,32(44-22(4)38)29(40)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13+/t24-,25-,26-,29+,30+,31-,32-,34+,35-/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/C5=CC=CC=C5)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3291
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9alpha-Acetyl-10beta-deacetyl-spicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9alpha-Acetyl-10beta-deacetyl-spicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9alpha-acetyl-10beta-deacetyl-spicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9alpha-acetyl-10beta-deacetyl-spicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
澳大利亚红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO DA LI YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AustraIia Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9α-acetyl-10β-deacetyl-spicatine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
澳大利亚红豆杉AO DA LI YA HONG DOU SHANAustraIia Yew9α-acetyl-10β-deacetyl-spicatine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014041
Npass
NPC113437
Tcmid
26106366
Pub Chem
5315716
Tcmbank
TCMBANKIN041151
Etcm Ingredient
9alpha-Acetyl-10beta-deacetyl-spicatine
Itcmdb Generated
ITX-INGREDIENT-1FF4D357CD69
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-30(43-21(3)37)31-34(7,32(44-22(4)38)29(40)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13+/t24-,25-,26-,29+,30+,31-,32-,34+,35-/m0/s1
Mol Wt
624.7270000000004
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([
H])(OC(\C([H])=C([H])\c4c([H])c([H])c([H])c([H])c4[H])=O)[C@]35OC5([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
4.329100000000005
In Ch Ikey
JRKLDODSWMIKBO-PNQSQFOBSA-N
Tcm Name
澳大利亚红豆杉
Tcm Name2
AO DA LI YA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/111.mol2
Reference
662
Num Hdonors
1
Tcm Name En
AustraIia Yew
Drug Likeness
0.16
Num Hacceptors
10
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/C5=CC=CC=C5)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)C=CC5=CC=CC=C5)C)OC(=O)C)O
Molecular Weight
624.290
Molecular Formula
C35H44O10
Molecular Formula
C35H44O10
Molecular Formula
C35H44O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.766
Quantitative Estimate Of Drug Likeness（Qed）
0.160