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
- 12038
- Core Entity Id
- 16548
- Source Entity Count
- 1
- Preferred Name
- Barbourgenin
- Name En
- Pubchem Id
- 129125
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC16CCC(CO6)CO
- Molecular Formula
- C27H44O4
- Molecular Weight
- 432.6450
- Inchikey
- VMVODFKYINXZDT-PUHUBZITSA-N
- Inchi
- InChI=1S/C27H44O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h16-24,28-29H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@H](CO6)CO
- Cas Id
- Ob Score
- Mol Logp
- 4.7662
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Barbourgenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Barbourgenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Barbourgenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
105815-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
105815-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10909752
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10909752
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3,27-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3,27-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3,27-diol, (3beta,5alpha,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3,27-diol, (3beta,5alpha,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostane-3,27-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostane-3,27-diol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
剑麻JIAN MASisal Hemp-plant(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol105815-87-0DTXSID10909752Spirostan-3,27-diolSpirostan-3,27-diol, (3beta,5alpha,25S)-Spirostane-3,27-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017598
Npass
NPC195126
Tcmid
2150
Pub Chem
129125
Tcmbank
TCMBANKIN040944
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h16-24,28-29H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
Mol Wt
432.6450000000003
Mol Log P
4.766200000000006
In Ch Ikey
VMVODFKYINXZDT-PUHUBZITSA-N
Tcm Name
剑麻
Tcm Name2
JIAN MA
Mol2 Path
/TCM_database/2007_3d_all/02150.mol2
Reference
2503
Num Hdonors
2
Tcm Name En
Sisal Hemp-plant
Drug Likeness
0.627
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@H](CO6)CO
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC16CCC(CO6)CO
Herb Alias Names
Spirostane-3,27-diol105815-87-0Spirostan-3,27-diol, (3beta,5alpha,25S)-(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-olSpirostan-3,27-diolDTXSID10909752
Molecular Weight
432.6 g/mol
Molecular Formula
C27H44O4
Num Rotatable Bonds
1