Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8313
- Core Entity Id
- 12410
- Source Entity Count
- 1
- Preferred Name
- 7-dehydrocholesterol
- Name En
- Pubchem Id
- 439423
- Smiles Canonical
- CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
- Molecular Formula
- C27H44O
- Molecular Weight
- 384.6480
- Inchikey
- UCTLRSWJYQTBFZ-DDPQNLDTSA-N
- Inchi
- InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.3088
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Dehydrocholesterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Dehydrocholesterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-dehydrocholesterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-dehydrocholesterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-dehydrocholesterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-7-Dehydrocholesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-7-Dehydrocholesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta)-Cholesta-5,7-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-Cholesta-5,7-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
434-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
434-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Didehydrocholesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Didehydrocholesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Dehydrocholesterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Dehydrocholesterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesta-5,7-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholesta-5,7-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrocholesterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrocholesterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrocholesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrocholesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Provitamin D3
Role
alias
Source
HERB_v2
Preferred
No
Name
Provitamin D3
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-7-Dehydrocholesterol(3beta)-Cholesta-5,7-dien-3-ol434-16-27,8-Didehydrocholesterol7-DehydrocholesterinCholesta-5,7-dien-3beta-olDehydrocholesterinDehydrocholesterolProvitamin D3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013151
Npass
NPC183927
Tcmid
4884
Sym Map
SMIT21958
Pub Chem
439423
Tcmbank
TCMBANKIN000024
Etcm Ingredient
7-Dehydrocholesterol
Itcmdb Generated
ITX-INGREDIENT-91D0531120F2ITX-INGREDIENT-B93943DA842F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
Mol Wt
384.6480000000002
Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Mol Log P
7.30880000000001
Version
v2
In Ch Ikey
UCTLRSWJYQTBFZ-DDPQNLDTSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.527
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
434-16-2Provitamin D3Dehydrocholesterol7,8-DidehydrocholesterolCholesta-5,7-dien-3beta-olDehydrocholesterin7-Dehydrocholesterin(-)-7-Dehydrocholesterol(3beta)-Cholesta-5,7-dien-3-ol
Molecular Weight
384.340
Molecular Weight
384.6 g/mol
Molecular Formula
C27H44O
Molecular Formula
C27H44O
Molecular Formula
C27H44O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.705
Quantitative Estimate Of Drug Likeness（Qed）
0.527