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
- 31564
- Core Entity Id
- 38271
- Source Entity Count
- 1
- Preferred Name
- Rabdoternin f
- Name En
- Pubchem Id
- 101663494
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
- Molecular Formula
- C21H30O7
- Molecular Weight
- 394.4640
- Inchikey
- UHERRNNNKBWWKU-YBPTWNEWSA-N
- Inchi
- InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17?,19-,20-,21+/m0/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3OC)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3481
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoternin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdoternin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rabdoternin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU WEI CAO XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternateleaf Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
155977-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
155977-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949087
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949087
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛尾草NIU WEI CAO XIANG CHA CAITernateleaf Rabdosia(1R,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one155977-87-0AKOS032949087
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041875
Npass
NPC156169
Tcmid
18491
Pub Chem
101663494
Tcmbank
TCMBANKIN041584
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17?,19-,20-,21+/m0/s1
Mol Wt
394.4640000000001
Mol Log P
0.3480999999999997
In Ch Ikey
UHERRNNNKBWWKU-YBPTWNEWSA-N
Tcm Name
牛尾草
Tcm Name2
NIU WEI CAO XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/18506.mol2
Reference
4067
Num Hdonors
4
Tcm Name En
Ternateleaf Rabdosia
Drug Likeness
0.474
Num Hacceptors
7
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3OC)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3OC)O)O)O)C
Herb Alias Names
155977-87-0(1R,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneAKOS032949087
Molecular Weight
394.5 g/mol
Molecular Formula
C21H30O7
Num Rotatable Bonds
1