Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34099
- Core Entity Id
- 41097
- Source Entity Count
- 1
- Preferred Name
- Strychinstenolide 6-o-acetate b
- Name En
- Pubchem Id
- 3005473
- Smiles Canonical
- CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)O)C)OC(=O)C
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- CEEKQDNVMHWRJZ-ZGYPGPFKSA-N
- Inchi
- InChI=1S/C17H20O5/c1-7-10-5-11(10)16(4)6-17(20)13(8(2)15(19)22-17)14(12(7)16)21-9(3)18/h10-12,14,20H,1,5-6H2,2-4H3/t10-,11-,12-,14-,16+,17+/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7121
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Strychinstenolide 6-O-acetate B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Strychinstenolide 6-o-acetate b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strychinstenolide 6-o-acetate b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strychnistenolide 6-O-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Strychnistenolide 6-O-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
strychnistenolide 6-o-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鼎湖钓樟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING HU DIAO ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chun’s Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Strychinstenolide 6-O-acetate A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Strychinstenolide 6-o-acetate a
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Strychnistenolide 6-O-Acetate鼎湖钓樟DING HU DIAO ZHANGChun’s SpicebushStrychinstenolide 6-O-acetate A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045001HBIN045006HBIN045000
Npass
NPC105628NPC261185
Tcmid
203922039120397
Sym Map
SMIT17811
Pub Chem
30054733005472
Tcmbank
TCMBANKIN012685TCMBANKIN012810TCMBANKIN059805TCMBANKIN024851
Etcm Ingredient
Strychnistenolide 6-O-acetateStrychinstenolide 6-O-acetate A
Itcmdb Generated
ITX-INGREDIENT-3BED1514E82DITX-INGREDIENT-A8ACE2744828ITX-INGREDIENT-FD678D243338ITX-INGREDIENT-5821F72E4A01ITX-INGREDIENT-B70BD7064622
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H20O5/c1-7-10-5-11(10)16(4)6-17(20)13(8(2)15(19)22-17)14(12(7)16)21-9(3)18/h10-12,14,20H,1,5-6H2,2-4H3/t10-,11-,12-,14-,16+,17+/m1/s1
Mol Wt
304.342
Smiles
CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)O)C)OC(=O)C
Mol Log P
1.7121
Version
v1,v2
In Ch Ikey
CEEKQDNVMHWRJZ-ZGYPGPFKSA-N
Suppress
0
Tcm Name
乌药鼎湖钓樟
Tcm Name2
DING HU DIAO ZHANGWU YAO
Mol2 Path
/TCM_database/2007_3d_all/20408.mol2/TCM_database/2007_3d_all/20413.mol2
Reference
30414224
Num Hdonors
1
Tcm Name En
Chun’s SpicebushCombined Spicebush
Drug Likeness
0.59
Num Hacceptors
5
Isomeric Smiles
CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@@]2(OC1=O)O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)O)C)OC(=O)C
Molecular Weight
304.130
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.590