Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20155
- Core Entity Id
- 25582
- Source Entity Count
- 1
- Preferred Name
- Ginkgolide j
- Name En
- Pubchem Id
- 102004438
- Smiles Canonical
- CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O
- Molecular Formula
- C20H24O10
- Molecular Weight
- 424.4020
- Inchikey
- LMEHVEUFNRJAAV-UKWFQYJJSA-N
- Inchi
- InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
- Cas Id
- 107438-79-9
- Ob Score
- 44.8360
- Mol Logp
- -1.3695
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3140
- Polar Surface Area
- 149.0000
- Molecular Volume
- 261.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ginkgolide J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginkgolide J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ginkgolide j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ginkgolide j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ginkgolide J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107438-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
107438-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
107438-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-beta-Hydroxyginkgolide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
7beta-Hydroxyginkgolide A
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-19601
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015963173
Role
alias
Source
TCMBank
Preferred
No
Name
BC215523
Role
alias
Source
TCMBank
Preferred
No
Name
BN 52024
Role
alias
Source
itcmdb_public
Preferred
No
Name
BN-52024
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginkgolide A, 7-hydroxy-, (7beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgolide A, 7-hydroxy-, (7beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
M5297RI2UE
Role
alias
Source
HERB_v2
Preferred
No
Name
M5297RI2UE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M5297RI2UE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M5297RI2UE
Role
alias
Source
HERB_v2
Preferred
No
Name
ginkgolide j
Role
alias
Source
TCMBank
Preferred
No
Name
ginkgolide-J
Role
alias
Source
HERB_v2
Preferred
No
Name
ginkgolide-J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginkgolid J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ginkgolid j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ginkgolid j
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
107438-79-97-beta-Hydroxyginkgolide A7beta-Hydroxyginkgolide AAC-19601AKOS015963173BC215523BN 52024BN-52024Ginkgolide A, 7-hydroxy-, (7beta)-M5297RI2UEUNII-M5297RI2UEginkgolide-JGinkgolid J
Cross References
Trusted external identifiers retained for this final record.
Cas
107438-79-9
Herb
HBIN027686HBIN027689
Tcmid
840631036
Tcmsp
MOL011588
Sym Map
SMIT12464SMIT15557
Tcm Id
19106
Pub Chem
10200443810250511911154476122173247124544850126968903129670239131674019136664430138114095146156374163776217258072472148344129645358012129629447
Tcmbank
TCMBANKIN045169TCMBANKIN016425
Etcm Ingredient
Ginkgolide JGinkgolid J
Itcmdb Generated
ITX-INGREDIENT-AC9E64873AC5ITX-INGREDIENT-279583962916
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1
Mol Wt
424.4020000000002
Cas Id
107438-79-9
Smiles
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O
37 Flag
37
C Count
20
Mol Log P
-1.369499999999999
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
LMEHVEUFNRJAAV-UKWFQYJJSA-N
Ob Score
44.83644.83632444.83632412
Suppress
1
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/银杏/structure/ginkgolide J.mol2
Reference
943, 1036, 1078
Num Hdonors
3
Num H Donors
3
Drug Likeness
0.314
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
Molecule Weight
424.44
Num H Acceptors
10
Canonical Smiles
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O
Herb Alias Names
ginkgolide-J107438-79-97beta-Hydroxyginkgolide ABN-52024UNII-M5297RI2UEM5297RI2UEBN 520247-beta-Hydroxyginkgolide AGinkgolide A, 7-hydroxy-, (7beta)-
Molecular Weight
424.140
Molecular Volume
261
Molecular Weight
424.4
Molecule Formula
C20H24O10
Molecular Formula
C20H24O10
Molecular Formula
C20H24O10
Molecular Formula
C20H24O10
Num Rotatable Bonds
0
Link Ingredient Id
12464.0
Num Rotatable Bonds
1
Molecular Polar Surface Area
149
Fda Maximum Daily Dose (Fdamdd)
0.117
Quantitative Estimate Of Drug Likeness（Qed）
0.314