Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34305
- Core Entity Id
- 41325
- Source Entity Count
- 1
- Preferred Name
- Synaptolepis factor k1
- Name En
- Pubchem Id
- 5281397
- Smiles Canonical
- CC1CC2(C3C4C15C6C(CCCCCCCCCCCCCC=CC(O3)(O2)O5)C(C(=O)C6(C(C7(C4O7)CO)O)O)C)C(=C)C
- Molecular Formula
- C36H54O8
- Molecular Weight
- 614.8200
- Inchikey
- WMCDWPXXDIUVBI-VUJIPGEVSA-N
- Inchi
- InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1233
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Synaptolepis factor K1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Synaptolepis factor k1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Synaptolepis factor k1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
synaptolepis factor k1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
66268-94-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
66268-94-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09192
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09192
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9377
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9377
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108368
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108368
Role
alias
Source
itcmdb_public
Preferred
No
Name
Synaptolepsis factor K1
Role
alias
Source
HERB_v2
Preferred
No
Name
Synaptolepsis factor K1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one1,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-66268-94-8C09192CHEBI:9377Q27108368Synaptolepsis factor K1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045242
Npass
NPC90549
Tcmid
20534
Pub Chem
5281397
Tcmbank
TCMBANKIN048211
Etcm Ingredient
Synaptolepis factor K1
Itcmdb Generated
ITX-INGREDIENT-3C18EDFEFF44
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1
Mol Wt
614.8200000000003
Smiles
CC1CC2(C3C4C15C6C(CCCCCCCCCCCCCC=CC(O3)(O2)O5)C(C(=O)C6(C(C7(C4O7)CO)O)O)C)C(=C)C
Mol Log P
5.123300000000008
In Ch Ikey
WMCDWPXXDIUVBI-VUJIPGEVSA-N
Mol2 Path
/TCM_database/2007_3d_all/20550.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.29
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C
Canonical Smiles
CC1CC2(C3C4C15C6C(CCCCCCCCCCCCCC=CC(O3)(O2)O5)C(C(=O)C6(C(C7(C4O7)CO)O)O)C)C(=C)C
Herb Alias Names
Synaptolepsis factor K166268-94-81,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-(1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-oneC09192CHEBI:9377Q27108368
Molecular Weight
614.380
Molecular Weight
614.8 g/mol
Molecular Formula
C36H54O8
Molecular Formula
C36H54O8
Molecular Formula
C36H54O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.290