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
- 10574
- Core Entity Id
- 14915
- Source Entity Count
- 1
- Preferred Name
- Ambrein
- Name En
- Pubchem Id
- 12305858
- Smiles Canonical
- CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C
- Molecular Formula
- C30H52O
- Molecular Weight
- 428.7450
- Inchikey
- BIADSXOKHZFLSN-RMCJHQKMSA-N
- Inchi
- InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1
- Isomeric Smiles
- C/C(=C\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.8692
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4190
- Polar Surface Area
- 20.0000
- Molecular Volume
- 359.0000
- Alogp
- 9.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ambrein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ambrein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ambrein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ambrein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-AMBREIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-AMBREIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Ambra-13,18(28)-dien-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Ambra-13,18(28)-dien-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1N9JB373FJ
Role
alias
Source
HERB_v2
Preferred
No
Name
1N9JB373FJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
473-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AMBREIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
AMBREIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ambra-13,18(28)-dien-8-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ambra-13,18(28)-dien-8-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 3655411
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 3655411
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-460-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-460-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1N9JB373FJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1N9JB373FJ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-AMBREIN(E)-Ambra-13,18(28)-dien-8-ol1N9JB373FJ473-03-0AMBREIN [MI]Ambra-13,18(28)-dien-8-ol, (E)-BRN 3655411EINECS 207-460-3UNII-1N9JB373FJ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015828
Tcmid
1026
Pub Chem
1230585886289515
Tcmbank
TCMBANKIN044532
Etcm Ingredient
Ambrein
Itcmdb Generated
ITX-INGREDIENT-33EE0DAFC7AD
Attributes
Merged source attributes and domain-specific metadata.
Alog P
9
In Ch I
InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1
Mol Wt
428.7450000000003
Smiles
CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C
37 Flag
37
C Count
30
Mol Log P
8.869200000000003
N Count
0
O Count
1
P Count
0
S Count
0
In Ch Ikey
BIADSXOKHZFLSN-RMCJHQKMSA-N
Mol2 Path
/TCM_database/11.开窍药(7-7)/龙涎香/structure/Ambrein.mol2
Num Hdonors
1
Num H Donors
1
Drug Likeness
0.419
Num Hacceptors
1
Isomeric Smiles
C/C(=C\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C
Num H Acceptors
1
Canonical Smiles
CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C
Herb Alias Names
473-03-01N9JB373FJAmbra-13,18(28)-dien-8-ol, (E)-AMBREIN [MI]EINECS 207-460-3(+)-AMBREINBRN 3655411UNII-1N9JB373FJ(E)-Ambra-13,18(28)-dien-8-ol
Molecular Weight
428.400
Molecular Volume
359
Molecular Weight
428.7 g/mol
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Molecular Formula
C30H52O
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.828
Quantitative Estimate Of Drug Likeness（Qed）
0.419