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
- 18625
- Core Entity Id
- 23879
- Source Entity Count
- 1
- Preferred Name
- Esculeogenin b
- Name En
- Pubchem Id
- 11430786
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC6(C1NCC(C6)CO)O
- Molecular Formula
- C27H45NO4
- Molecular Weight
- 447.6600
- Inchikey
- AGNQTDBSAUJBFO-JCEQVCBNSA-N
- Inchi
- InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,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@]6([C@H]1NC[C@H](C6)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3100
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Esculeogenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Esculeogenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Esculeogenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
esculeogenin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(Hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosane-7,22-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,22s,23r,25s)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,22s,23r,25s)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestane
Role
alias
Source
HERB_v2
Preferred
No
Name
854381-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
854381-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(Hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosane-7,22-diol(5alpha,22s,23r,25s)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestane854381-41-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025792
Npass
NPC33428
Tcmid
7374
Pub Chem
11430786
Tcmbank
TCMBANKIN049692
Etcm Ingredient
Esculeogenin B
Itcmdb Generated
ITX-INGREDIENT-C7DEA804F226
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
Mol Wt
447.6600000000002
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC6(C1NCC(C6)CO)O
Mol Log P
3.310000000000002
In Ch Ikey
AGNQTDBSAUJBFO-JCEQVCBNSA-N
Mol2 Path
/TCM_database/2007_3d_all/07375.mol2
Reference
4484
Num Hdonors
4
Drug Likeness
0.496
Num Hacceptors
5
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@]6([C@H]1NC[C@H](C6)CO)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC6(C1NCC(C6)CO)O
Herb Alias Names
(5alpha,22s,23r,25s)-22,26-epimino-16beta,23-epoxy-3beta,23,27-trihydroxycholestane(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(Hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosane-7,22-diol(1S,2R,5S,7S,10S,11S,14S,15R,16S,17S,20S,22R,24S)-20-(hydroxymethyl)-10,14,16-trimethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosane-7,22-diol854381-41-2
Molecular Weight
447.330
Molecular Weight
447.6 g/mol
Molecular Formula
C27H45NO4
Molecular Formula
C27H45NO4
Molecular Formula
C27H45NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.496