Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36224
- Core Entity Id
- 43456
- Source Entity Count
- 1
- Preferred Name
- Utendin
- Name En
- Pubchem Id
- 22212416
- Smiles Canonical
- CC(C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O)O
- Molecular Formula
- C21H34O5
- Molecular Weight
- 366.4980
- Inchikey
- RSKMBPSBOVLCHU-VLMMPHBVSA-N
- Inchi
- InChI=1S/C21H34O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h4,12,14-17,22-26H,5-11H2,1-3H3/t12-,14-,15+,16-,17+,18-,19+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5077
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Utendin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Utendin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Utendin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
utendin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14.beta.,17.alpha.-Pregn-5-ene-3.beta.,12.beta.,14,17,20.alpha.-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.beta.,17.alpha.-Pregn-5-ene-3.beta.,12.beta.,14,17,20.alpha.-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Didehydrotomentogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Didehydrotomentogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrotomentogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrotomentogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregn-5-ene-3,12,14,17,20-pentol, (3.beta.,12.beta.,14.beta.,17.alpha.,20S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pregn-5-ene-3,12,14,17,20-pentol, (3.beta.,12.beta.,14.beta.,17.alpha.,20S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
RSKMBPSBOVLCHU-VLMMPHBVSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
RSKMBPSBOVLCHU-VLMMPHBVSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14.beta.,17.alpha.-Pregn-5-ene-3.beta.,12.beta.,14,17,20.alpha.-pentol5,6-DidehydrotomentogeninDehydrotomentogeninPregn-5-ene-3,12,14,17,20-pentol, (3.beta.,12.beta.,14.beta.,17.alpha.,20S)-RSKMBPSBOVLCHU-VLMMPHBVSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047645
Tcmid
22269
Pub Chem
22212416
Tcmbank
TCMBANKIN003503
Etcm Ingredient
Utendin
Itcmdb Generated
ITX-INGREDIENT-262B4C8520F6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h4,12,14-17,22-26H,5-11H2,1-3H3/t12-,14-,15+,16-,17+,18-,19+,20+,21-/m0/s1
Mol Wt
366.498
Smiles
CC(C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O)O
Mol Log P
1.5077
In Ch Ikey
RSKMBPSBOVLCHU-VLMMPHBVSA-N
Num Hdonors
5
Drug Likeness
0.453
Num Hacceptors
5
Isomeric Smiles
C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)O
Canonical Smiles
CC(C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O)O
Herb Alias Names
Dehydrotomentogenin5,6-DidehydrotomentogeninRSKMBPSBOVLCHU-VLMMPHBVSA-N14.beta.,17.alpha.-Pregn-5-ene-3.beta.,12.beta.,14,17,20.alpha.-pentolPregn-5-ene-3,12,14,17,20-pentol, (3.beta.,12.beta.,14.beta.,17.alpha.,20S)-
Molecular Weight
366.240
Molecular Weight
366.5 g/mol
Molecular Formula
C21H34O5
Molecular Formula
C21H34O5
Molecular Formula
C21H34O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.453