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
- 37435
- Core Entity Id
- 56240
- Source Entity Count
- 1
- Preferred Name
- 10beta-deacetylspicatine
- Name En
- Pubchem Id
- 5316389
- Smiles Canonical
- 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)O)O
- Molecular Formula
- C33H42O9
- Molecular Weight
- 582.6900
- Inchikey
- YUZMVXGVKRSZSO-OGINUQEHSA-N
- Inchi
- InChI=1S/C33H42O9/c1-18-23(40-19(2)34)16-22-28(41-20(3)35)29-32(6,30(38)27(37)26(18)31(22,4)5)15-14-24(33(29)17-39-33)42-25(36)13-12-21-10-8-7-9-11-21/h7-13,22-24,27-30,37-38H,14-17H2,1-6H3/b13-12+/t22-,23-,24-,27+,28+,29-,30-,32+,33-/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)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7583
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10beta-Deacetylspicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10beta-deacetylspicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10beta-deacetylspicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10beta-deacetylspicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10β-deacetylspicatine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10β-deacetylspicatine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000068
Npass
NPC903
Tcmid
260234772
Pub Chem
5316389
Tcmbank
TCMBANKIN038006
Etcm Ingredient
10beta-Deacetylspicatine
Itcmdb Generated
ITX-INGREDIENT-4BCA3CF34505
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O9/c1-18-23(40-19(2)34)16-22-28(41-20(3)35)29-32(6,30(38)27(37)26(18)31(22,4)5)15-14-24(33(29)17-39-33)42-25(36)13-12-21-10-8-7-9-11-21/h7-13,22-24,27-30,37-38H,14-17H2,1-6H3/b13-12+/t22-,23-,24-,27+,28+,29-,30-,32+,33-/m0/s1
Mol Wt
582.6900000000005
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)O)O
Mol Log P
3.758300000000004
In Ch Ikey
YUZMVXGVKRSZSO-OGINUQEHSA-N
Mol2 Path
/TCM_database/2003_3d_all/1992.mol2
Reference
662
Num Hdonors
2
Drug Likeness
0.175
Num Hacceptors
9
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)O)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)O)O
Molecular Weight
582.280
Molecular Formula
C33H42O9
Molecular Formula
C33H42O9
Molecular Formula
C33H42O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.175