Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32437
- Core Entity Id
- 39246
- Source Entity Count
- 1
- Preferred Name
- Sanchinoside b1
- Name En
- Pubchem Id
- 131752158
- Smiles Canonical
- CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
- Molecular Formula
- C36H62O9
- Molecular Weight
- 638.8830
- Inchikey
- SLPPUMWTJMNBCW-VXLYETTFSA-N
- Inchi
- InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+
- Isomeric Smiles
- C/C(=C\CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2956
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1640
- Polar Surface Area
- 160.0000
- Molecular Volume
- 472.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sanchinoside B1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sanchinoside B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanchinoside b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sanchinoside b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sanchinoside b1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186360
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186360
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:186360
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042944
Tcmid
19218
Sym Map
SMIT17554
Tcm Id
23833
Pub Chem
131752158
Tcmbank
TCMBANKIN049472
Etcm Ingredient
Sanchinoside B1
Itcmdb Generated
ITX-INGREDIENT-6B8CA7EA3F40
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+
Mol Wt
638.8830000000005
Smiles
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
37 Flag
37
C Count
36
Mol Log P
3.295600000000004
N Count
0
O Count
9
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SLPPUMWTJMNBCW-VXLYETTFSA-N
Suppress
0
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/sanchinoside B1.mol2
Num Hdonors
7
Num H Donors
7
Drug Likeness
0.164
Num Hacceptors
9
Isomeric Smiles
C/C(=C\CCC(C)(C)O)/C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
Num H Acceptors
9
Canonical Smiles
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
Herb Alias Names
CHEBI:1863602-[[3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
638.440
Molecular Volume
472
Molecular Weight
638.9 g/mol
Molecular Formula
C36H62O9
Molecular Formula
C36H62O9
Molecular Formula
C36H62O9
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
160
Fda Maximum Daily Dose (Fdamdd)
0.076
Quantitative Estimate Of Drug Likeness（Qed）
0.164