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
- 28005
- Core Entity Id
- 34314
- Source Entity Count
- 1
- Preferred Name
- Notoginsenoside s
- Name En
- Pubchem Id
- 137795746
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)C
- Molecular Formula
- C63H106O30
- Molecular Weight
- 1343.5110
- Inchikey
- AZIGQTILUNTIQH-RJLRDNOXSA-N
- Inchi
- InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -4.6369
- Num H Donors
- 18
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0400
- Polar Surface Area
- 495.0000
- Molecular Volume
- 893.0000
- Alogp
- -4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Notoginsenoside S
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Notoginsenoside s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notoginsenoside s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
notoginsenoside S
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三七花蕾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI HUA LEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi Buds
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
575446-95-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
575446-95-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760147
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760147
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032086
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032086
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5019
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5019
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七花蕾SAN QI HUA LEISanchi Buds575446-95-6AKOS040760147CS-0032086HY-N5019
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037450
Tcmid
15832
Pub Chem
13779574621674165
Tcmbank
TCMBANKIN038912
Etcm Ingredient
notoginsenoside S
Itcmdb Generated
ITX-INGREDIENT-672B85A94D07
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-4
In Ch I
InChI=1S/C63H106O30/c1-25(2)10-9-14-63(8,93-56-50(81)44(75)42(73)32(89-56)24-85-54-49(80)43(74)33(88-54)23-84-53-47(78)38(69)28(67)21-82-53)26-11-16-62(7)37(26)27(66)18-35-60(5)15-13-36(59(3,4)34(60)12-17-61(35,62)6)90-57-51(45(76)40(71)30(19-64)86-57)92-58-52(46(77)41(72)31(20-65)87-58)91-55-48(79)39(70)29(68)22-83-55/h10,26-58,64-81H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58-,60-,61+,62+,63-/m0/s1
Mol Wt
1343.511000000001
37 Flag
37
C Count
63
Mol Log P
-4.636899999999996
N Count
0
O Count
31
P Count
0
S Count
0
In Ch Ikey
AZIGQTILUNTIQH-RJLRDNOXSA-N
Tcm Name
三七花蕾
Tcm Name2
SAN QI HUA LEI
Mol2 Path
/TCM_database/2007_3d_all/15841.mol2
Reference
4702
Num Hdonors
18
Tcm Name En
Sanchi Buds
Num H Donors
19
Drug Likeness
0.04
Num Hacceptors
30
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)C
Num H Acceptors
31
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)C
Herb Alias Names
575446-95-6HY-N5019AKOS040760147CS-0032086
Molecular Weight
1358.670
Molecular Volume
893
Molecular Weight
1359
Molecular Formula
C63H106O31
Molecular Formula
C63H106O30
Num Rotatable Bonds
20
Num Rotatable Bonds
19
Molecular Polar Surface Area
495
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.042