Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7572
- Core Entity Id
- 11599
- Source Entity Count
- 1
- Preferred Name
- 6-deoxy-9alpha-hydroxycedrodorin
- Name En
- Pubchem Id
- 21668774
- Smiles Canonical
- CC1(C(C2(C(=O)C3C1OC4(C3)C2(CCC5(C4(CC(=O)OC5C6=COC=C6)O)C)O)C)CC(=O)OC)C
- Molecular Formula
- C27H34O9
- Molecular Weight
- 502.5600
- Inchikey
- DRIQPOSLYIEZJT-DDBLWRNZSA-N
- Inchi
- InChI=1S/C27H34O9/c1-22(2)16(10-17(28)33-5)24(4)19(30)15-11-27(36-21(15)22)25(24,31)8-7-23(3)20(14-6-9-34-13-14)35-18(29)12-26(23,27)32/h6,9,13,15-16,20-21,31-32H,7-8,10-12H2,1-5H3/t15-,16+,20+,21-,23+,24-,25+,26+,27+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3([C@@]4([C@H](C([C@H]5[C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@H]2C6=COC=C6)O)O5)(C)C)CC(=O)OC)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4819
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-deoxy-9alpha-hydroxycedrodorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-deoxy-9alpha-hydroxycedrodorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
247036-52-8
Role
alias
Source
HERB_v2
Preferred
No
Name
247036-52-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Deoxy-9-hydroxycedrodorin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Deoxy-9-hydroxycedrodorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961700
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961700
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101019946
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101019946
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-[(1S,2S,5S,6S,10S,11R,13S,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-[(1S,2S,5S,6S,10S,11R,13S,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
247036-52-86-Deoxy-9-hydroxycedrodorinAKOS032961700DTXSID101019946methyl 2-[(1S,2S,5S,6S,10S,11R,13S,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012314
Tcmid
37422
Pub Chem
21668774
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O9/c1-22(2)16(10-17(28)33-5)24(4)19(30)15-11-27(36-21(15)22)25(24,31)8-7-23(3)20(14-6-9-34-13-14)35-18(29)12-26(23,27)32/h6,9,13,15-16,20-21,31-32H,7-8,10-12H2,1-5H3/t15-,16+,20+,21-,23+,24-,25+,26+,27+/m1/s1
Mol Wt
502.5600000000002
Mol Log P
2.481900000000001
In Ch Ikey
DRIQPOSLYIEZJT-DDBLWRNZSA-N
Num Hdonors
2
Drug Likeness
0.598
Num Hacceptors
9
Isomeric Smiles
C[C@@]12CC[C@@]3([C@@]4([C@H](C([C@H]5[C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@H]2C6=COC=C6)O)O5)(C)C)CC(=O)OC)C)O
Canonical Smiles
CC1(C(C2(C(=O)C3C1OC4(C3)C2(CCC5(C4(CC(=O)OC5C6=COC=C6)O)C)O)C)CC(=O)OC)C
Herb Alias Names
247036-52-8methyl 2-[(1S,2S,5S,6S,10S,11R,13S,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate6-Deoxy-9-hydroxycedrodorinDTXSID101019946AKOS032961700
Molecular Formula
C27H34O9
Num Rotatable Bonds
3